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

C32H40N8O3 — CID 11977862

IUPAC4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H40N8O3/c41-30-29(35-31(42)38-14-10-24(11-15-38)40-20-23-6-2-3-7-27(23)34-32(40)43)18-22-8-9-28-25(19-33-36-28)26(22)21-39(30)17-16-37-12-4-1-5-13-37/h2-3,6-9,19,24,29H,1,4-5,10-18,20-21H2,(H,33,36)(H,34,43)(H,35,42)/t29-/m1/s1
InChIKeyBDZCMFBVHSGYFV-GDLZYMKVSA-N
MW584.73 g/mol
LogP3.52
Rot. Bonds5

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

4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (PubChem CID 11977862) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
PubChem CID11977862
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H40N8O3/c41-30-29(35-31(42)38-14-10-24(11-15-38)40-20-23-6-2-3-7-27(23)34-32(40)43)18-22-8-9-28-25(19-33-36-28)26(22)21-39(30)17-16-37-12-4-1-5-13-37/h2-3,6-9,19,24,29H,1,4-5,10-18,20-21H2,(H,33,36)(H,34,43)(H,35,42)/t29-/m1/s1
InChIKeyBDZCMFBVHSGYFV-GDLZYMKVSA-N
XLogP3.52
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[8-oxo-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 11979013
N-[(7R)-9-methyl-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11977861
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 24782724
tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate
CID 59731947
N-[(7R)-8-methylidene-9-[(1R)-1-phenylethyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 118183292
N-[(7R)-8-methylidene-9-[(1S)-1-phenylethyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 89320109
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
benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59731900
benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732005
benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 143228228
N-cyano-N'-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide
CID 11977641
N-[1-[(3-hydroxyphenyl)methyl]-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 18451938

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (CID 11977862) is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide is O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
The InChIKey is BDZCMFBVHSGYFV-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40N8O3/c41-30-29(35-31(42)38-14-10-24(11-15-38)40-20-23-6-2-3-7-27(23)34-32(40)43)18-22-8-9-28-25(19-33-36-28)26(22)21-39(30)17-16-37-12-4-1-5-13-37/h2-3,6-9,19,24,29H,1,4-5,10-18,20-21H2,(H,33,36)(H,34,43)(H,35,42)/t29-/m1/s1.
What are the key properties of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide is sourced from PubChem (CID 11977862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).