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

C29H27N7O3 — CID 176836678

IUPAC7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1N1CCCC1=O
InChIInChI=1S/C29H27N7O3/c1-34(2)16-22-23(35-11-3-4-26(35)37)7-8-25(33-22)32-21-6-5-17(19-14-30-29(38)27(19)21)20-15-31-36-12-9-24-18(28(20)36)10-13-39-24/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,30,38)(H,32,33)
InChIKeyZRPBSWSBOYYAIB-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.32
Rot. Bonds6

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

7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836678) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836678
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1N1CCCC1=O
InChIInChI=1S/C29H27N7O3/c1-34(2)16-22-23(35-11-3-4-26(35)37)7-8-25(33-22)32-21-6-5-17(19-14-30-29(38)27(19)21)20-15-31-36-12-9-24-18(28(20)36)10-13-39-24/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,30,38)(H,32,33)
InChIKeyZRPBSWSBOYYAIB-UHFFFAOYSA-N
XLogP4.32
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-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-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (CID 176836678) is 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1N1CCCC1=O.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is ZRPBSWSBOYYAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-34(2)16-22-23(35-11-3-4-26(35)37)7-8-25(33-22)32-21-6-5-17(19-14-30-29(38)27(19)21)20-15-31-36-12-9-24-18(28(20)36)10-13-39-24/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,30,38)(H,32,33).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 521.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).