2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide

C31H38N6O3 — CID 140531880

IUPAC2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CC(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O
InChIInChI=1S/C31H38N6O3/c1-31(2,3)17-36-16-24-18(8-9-26-23(24)15-33-35-26)12-22(29(36)39)27-14-19(10-11-37(27)30(32)40)21-13-20-6-4-5-7-25(20)34-28(21)38/h4-9,15,19,21-22,27H,10-14,16-17H2,1-3H3,(H2,32,40)(H,33,35)(H,34,38)/t19?,21?,22-,27?/m1/s1
InChIKeyNIYKEGQHDLWMQU-ZJGKEKEKSA-N
MW542.68 g/mol
LogP4.08
Rot. Bonds3

About 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide

2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide (PubChem CID 140531880) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide
PubChem CID140531880
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CC(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O
InChIInChI=1S/C31H38N6O3/c1-31(2,3)17-36-16-24-18(8-9-26-23(24)15-33-35-26)12-22(29(36)39)27-14-19(10-11-37(27)30(32)40)21-13-20-6-4-5-7-25(20)34-28(21)38/h4-9,15,19,21-22,27H,10-14,16-17H2,1-3H3,(H2,32,40)(H,33,35)(H,34,38)/t19?,21?,22-,27?/m1/s1
InChIKeyNIYKEGQHDLWMQU-ZJGKEKEKSA-N
XLogP4.08
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide (CID 140531880) is 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CC(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O.
What is the InChIKey of 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide?
The InChIKey is NIYKEGQHDLWMQU-ZJGKEKEKSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-31(2,3)17-36-16-24-18(8-9-26-23(24)15-33-35-26)12-22(29(36)39)27-14-19(10-11-37(27)30(32)40)21-13-20-6-4-5-7-25(20)34-28(21)38/h4-9,15,19,21-22,27H,10-14,16-17H2,1-3H3,(H2,32,40)(H,33,35)(H,34,38)/t19?,21?,22-,27?/m1/s1.
What are the key properties of 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide?
2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 140531880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).