(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

C32H39N7O4 — CID 171624775

IUPAC(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N4C(=O)OC[C@@H]4C)n2)[C@H]2CC(C)(C)OC[C@@]32C)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H39N7O4/c1-19-13-21(9-10-24(19)43-22-11-12-33-15-22)35-29-34-16-23-28(37-29)39(25-14-31(3,4)42-18-32(23,25)5)27-8-6-7-26(36-27)38-20(2)17-41-30(38)40/h6-10,13,16,20,22,25,33H,11-12,14-15,17-18H2,1-5H3,(H,34,35,37)/t20-,22+,25-,32-/m0/s1
InChIKeyNNQGIMAWBNATJS-OLFCIHGCSA-N
MW585.71 g/mol
LogP4.99
Rot. Bonds6

About (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 171624775) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID171624775
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N4C(=O)OC[C@@H]4C)n2)[C@H]2CC(C)(C)OC[C@@]32C)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H39N7O4/c1-19-13-21(9-10-24(19)43-22-11-12-33-15-22)35-29-34-16-23-28(37-29)39(25-14-31(3,4)42-18-32(23,25)5)27-8-6-7-26(36-27)38-20(2)17-41-30(38)40/h6-10,13,16,20,22,25,33H,11-12,14-15,17-18H2,1-5H3,(H,34,35,37)/t20-,22+,25-,32-/m0/s1
InChIKeyNNQGIMAWBNATJS-OLFCIHGCSA-N
XLogP4.99
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624855
(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[(1-methyl-2-oxo-4-pyridinyl)amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624613
(4R)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624084
(4S)-4-methyl-3-[6-[(1R,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 174337269
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 174336446
(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624392
(1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624026
4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one
CID 171624205
5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one
CID 171624168
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174334360
(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174332167
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624854

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 171624775) is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is Cc1cc(Nc2ncc3c(n2)N(c2cccc(N4C(=O)OC[C@@H]4C)n2)[C@H]2CC(C)(C)OC[C@@]32C)ccc1O[C@@H]1CCNC1.
What is the InChIKey of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is NNQGIMAWBNATJS-OLFCIHGCSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-19-13-21(9-10-24(19)43-22-11-12-33-15-22)35-29-34-16-23-28(37-29)39(25-14-31(3,4)42-18-32(23,25)5)27-8-6-7-26(36-27)38-20(2)17-41-30(38)40/h6-10,13,16,20,22,25,33H,11-12,14-15,17-18H2,1-5H3,(H,34,35,37)/t20-,22+,25-,32-/m0/s1.
What are the key properties of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 585.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-[(3R)-pyrrolidin-3-yl]oxyanilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).