1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile

C29H29N7O3 — CID 42613596

IUPAC1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C#N)ccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C29H29N7O3/c1-39-23-3-4-24-20(15-23)6-12-35(29(38)33-24)22-8-10-34(11-9-22)27-16-25(31-18-32-27)28(37)36-13-7-21-14-19(17-30)2-5-26(21)36/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,38)
InChIKeyHJJRKTZBXHCXCB-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.62
Rot. Bonds4

About 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile

1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile (PubChem CID 42613596) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
PubChem CID42613596
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C#N)ccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C29H29N7O3/c1-39-23-3-4-24-20(15-23)6-12-35(29(38)33-24)22-8-10-34(11-9-22)27-16-25(31-18-32-27)28(37)36-13-7-21-14-19(17-30)2-5-26(21)36/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,38)
InChIKeyHJJRKTZBXHCXCB-UHFFFAOYSA-N
XLogP3.62
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile (CID 42613596) is 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C#N)ccc54)ncn3)CC1)C(=O)N2.
What is the InChIKey of 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile?
The InChIKey is HJJRKTZBXHCXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-39-23-3-4-24-20(15-23)6-12-35(29(38)33-24)22-8-10-34(11-9-22)27-16-25(31-18-32-27)28(37)36-13-7-21-14-19(17-30)2-5-26(21)36/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,38).
What are the key properties of 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile?
1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile has a molecular weight of 523.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 42613596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).