2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide

C105H134N20O9S6 — CID 165021504

IUPAC2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide
SMILESCCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(C4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(NCCN(C)C)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.O=S=O
InChIInChI=1S/C22H26N4O2S.C22H27N3O2S.C21H29N5OS.2C20H26N4OS.O2S/c1-11-20(29-13(3)23-11)18-6-15-8-26(12(2)14-4-5-14)22(27)19(15)21(24-18)25-9-16-7-17(10-25)28-16;1-12-21(28-14(3)23-12)18-10-17-11-25(13(2)15-4-5-15)22(26)19(17)20(24-18)16-6-8-27-9-7-16;1-12-19(28-14(3)23-12)17-10-16-11-26(13(2)15-6-7-15)21(27)18(16)20(24-17)22-8-9-25(4)5;2*1-5-8-21-19-17-15(10-24(20(17)25)12(3)14-6-7-14)9-16(23-19)18-11(2)22-13(4)26-18;1-3-2/h6,12,14,16-17H,4-5,7-10H2,1-3H3;10,13,15-16H,4-9,11H2,1-3H3;10,13,15H,6-9,11H2,1-5H3,(H,22,24);2*9,12,14H,5-8,10H2,1-4H3,(H,21,23);/t12-,16?,17?;2*13-;2*12-;/m00000./s1
InChIKeyLFORSBNUDGNCOR-MGEZJYEISA-N
MW2012.76 g/mol
LogP19.70
Rot. Bonds27

About 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide

2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide (PubChem CID 165021504) has the molecular formula C105H134N20O9S6 and a molecular weight of 2012.76 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide
PubChem CID165021504
Molecular FormulaC105H134N20O9S6
Molecular Weight2012.76 g/mol
Exact Mass2010.90
IUPAC Name2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide
SMILESCCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(C4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(NCCN(C)C)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.O=S=O
InChIInChI=1S/C22H26N4O2S.C22H27N3O2S.C21H29N5OS.2C20H26N4OS.O2S/c1-11-20(29-13(3)23-11)18-6-15-8-26(12(2)14-4-5-14)22(27)19(15)21(24-18)25-9-16-7-17(10-25)28-16;1-12-21(28-14(3)23-12)18-10-17-11-25(13(2)15-4-5-15)22(26)19(17)20(24-18)16-6-8-27-9-7-16;1-12-19(28-14(3)23-12)17-10-16-11-26(13(2)15-6-7-15)21(27)18(16)20(24-17)22-8-9-25(4)5;2*1-5-8-21-19-17-15(10-24(20(17)25)12(3)14-6-7-14)9-16(23-19)18-11(2)22-13(4)26-18;1-3-2/h6,12,14,16-17H,4-5,7-10H2,1-3H3;10,13,15-16H,4-9,11H2,1-3H3;10,13,15H,6-9,11H2,1-5H3,(H,22,24);2*9,12,14H,5-8,10H2,1-4H3,(H,21,23);/t12-,16?,17?;2*13-;2*12-;/m00000./s1
InChIKeyLFORSBNUDGNCOR-MGEZJYEISA-N
XLogP19.70
TPSA325.62 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.76
LogP ≤ 519.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Analyze 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide (CID 165021504) is 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide is CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(C4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(NCCN(C)C)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.O=S=O.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?
The InChIKey is LFORSBNUDGNCOR-MGEZJYEISA-N. The full InChI is InChI=1S/C22H26N4O2S.C22H27N3O2S.C21H29N5OS.2C20H26N4OS.O2S/c1-11-20(29-13(3)23-11)18-6-15-8-26(12(2)14-4-5-14)22(27)19(15)21(24-18)25-9-16-7-17(10-25)28-16;1-12-21(28-14(3)23-12)18-10-17-11-25(13(2)15-4-5-15)22(26)19(17)20(24-18)16-6-8-27-9-7-16;1-12-19(28-14(3)23-12)17-10-16-11-26(13(2)15-6-7-15)21(27)18(16)20(24-17)22-8-9-25(4)5;2*1-5-8-21-19-17-15(10-24(20(17)25)12(3)14-6-7-14)9-16(23-19)18-11(2)22-13(4)26-18;1-3-2/h6,12,14,16-17H,4-5,7-10H2,1-3H3;10,13,15-16H,4-9,11H2,1-3H3;10,13,15H,6-9,11H2,1-5H3,(H,22,24);2*9,12,14H,5-8,10H2,1-4H3,(H,21,23);/t12-,16?,17?;2*13-;2*12-;/m00000./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?
2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide has a molecular weight of 2012.76 g/mol, XLogP of 19.70, 27 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-4-[2-(dimethylamino)ethylamino]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide is sourced from PubChem (CID 165021504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).