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

C31H38N6O3 — CID 59731868

IUPACN-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O
InChIInChI=1S/C31H38N6O3/c1-31(2,3)19-36-18-25-21(8-9-26-24(25)16-32-34-26)14-27(29(36)39)33-30(40)35-12-10-23(11-13-35)37-17-22-7-5-4-6-20(22)15-28(37)38/h4-9,16,23,27H,10-15,17-19H2,1-3H3,(H,32,34)(H,33,40)/t27-/m1/s1
InChIKeyZZXRQEQDGCXONV-HHHXNRCGSA-N
MW542.68 g/mol
LogP3.62
Rot. Bonds3

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

N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide (PubChem CID 59731868) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
PubChem CID59731868
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC NameN-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O
InChIInChI=1S/C31H38N6O3/c1-31(2,3)19-36-18-25-21(8-9-26-24(25)16-32-34-26)14-27(29(36)39)33-30(40)35-12-10-23(11-13-35)37-17-22-7-5-4-6-20(22)15-28(37)38/h4-9,16,23,27H,10-15,17-19H2,1-3H3,(H,32,34)(H,33,40)/t27-/m1/s1
InChIKeyZZXRQEQDGCXONV-HHHXNRCGSA-N
XLogP3.62
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide (CID 59731868) is N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O.
What is the InChIKey of N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The InChIKey is ZZXRQEQDGCXONV-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-31(2,3)19-36-18-25-21(8-9-26-24(25)16-32-34-26)14-27(29(36)39)33-30(40)35-12-10-23(11-13-35)37-17-22-7-5-4-6-20(22)15-28(37)38/h4-9,16,23,27H,10-15,17-19H2,1-3H3,(H,32,34)(H,33,40)/t27-/m1/s1.
What are the key properties of N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59731868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).