7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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

C29H28N8O3 — CID 176836674

IUPAC7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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)ccc1N1CCN(C)C1=O
InChIInChI=1S/C29H28N8O3/c1-34(2)16-22-23(36-12-11-35(3)29(36)39)6-7-25(33-22)32-21-5-4-17(19-14-30-28(38)26(19)21)20-15-31-37-10-8-24-18(27(20)37)9-13-40-24/h4-10,13,15H,11-12,14,16H2,1-3H3,(H,30,38)(H,32,33)
InChIKeyMIVFNSINWVTNEN-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.06
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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 176836674) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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 CID176836674
Molecular FormulaC29H28N8O3
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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)ccc1N1CCN(C)C1=O
InChIInChI=1S/C29H28N8O3/c1-34(2)16-22-23(36-12-11-35(3)29(36)39)6-7-25(33-22)32-21-5-4-17(19-14-30-28(38)26(19)21)20-15-31-37-10-8-24-18(27(20)37)9-13-40-24/h4-10,13,15H,11-12,14,16H2,1-3H3,(H,30,38)(H,32,33)
InChIKeyMIVFNSINWVTNEN-UHFFFAOYSA-N
XLogP4.06
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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 176836674) is 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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)ccc1N1CCN(C)C1=O.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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 MIVFNSINWVTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-34(2)16-22-23(36-12-11-35(3)29(36)39)6-7-25(33-22)32-21-5-4-17(19-14-30-28(38)26(19)21)20-15-31-37-10-8-24-18(27(20)37)9-13-40-24/h4-10,13,15H,11-12,14,16H2,1-3H3,(H,30,38)(H,32,33).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(3-methyl-2-oxoimidazolidin-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-(3-methyl-2-oxoimidazolidin-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 536.60 g/mol, XLogP of 4.06, 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-(3-methyl-2-oxoimidazolidin-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 176836674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).