7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

C28H27N7O3 — CID 176836939

IUPAC7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOC1
InChIInChI=1S/C28H27N7O3/c1-34(2)14-21-17(16-7-9-37-15-16)4-6-24(33-21)32-20-5-3-18(19-11-30-27(36)26(19)20)23-12-29-25-13-31-28-22(35(23)25)8-10-38-28/h3-6,8,10,12-13,16H,7,9,11,14-15H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyIGOBQCPYYJBBCR-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.09
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836939) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836939
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOC1
InChIInChI=1S/C28H27N7O3/c1-34(2)14-21-17(16-7-9-37-15-16)4-6-24(33-21)32-20-5-3-18(19-11-30-27(36)26(19)20)23-12-29-25-13-31-28-22(35(23)25)8-10-38-28/h3-6,8,10,12-13,16H,7,9,11,14-15H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyIGOBQCPYYJBBCR-UHFFFAOYSA-N
XLogP4.09
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (CID 176836939) is 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOC1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is IGOBQCPYYJBBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-34(2)14-21-17(16-7-9-37-15-16)4-6-24(33-21)32-20-5-3-18(19-11-30-27(36)26(19)20)23-12-29-25-13-31-28-22(35(23)25)8-10-38-28/h3-6,8,10,12-13,16H,7,9,11,14-15H2,1-2H3,(H,30,36)(H,32,33).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 509.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).