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

C32H34N8O3 — CID 162649395

IUPAC4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H34N8O3/c41-30-29(36-31(42)38-15-10-24(11-16-38)40-19-23-3-1-2-4-27(23)35-32(40)43)17-22-5-6-28-25(18-34-37-28)26(22)20-39(30)14-9-21-7-12-33-13-8-21/h1-8,12-13,18,24,29H,9-11,14-17,19-20H2,(H,34,37)(H,35,43)(H,36,42)/t29-/m1/s1
InChIKeyLKAJWQGUTMRDRV-GDLZYMKVSA-N
MW578.68 g/mol
LogP3.68
Rot. Bonds5

About 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (PubChem CID 162649395) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
PubChem CID162649395
Molecular FormulaC32H34N8O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H34N8O3/c41-30-29(36-31(42)38-15-10-24(11-16-38)40-19-23-3-1-2-4-27(23)35-32(40)43)17-22-5-6-28-25(18-34-37-28)26(22)20-39(30)14-9-21-7-12-33-13-8-21/h1-8,12-13,18,24,29H,9-11,14-17,19-20H2,(H,34,37)(H,35,43)(H,36,42)/t29-/m1/s1
InChIKeyLKAJWQGUTMRDRV-GDLZYMKVSA-N
XLogP3.68
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (CID 162649395) is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-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-pyridin-4-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-pyridin-4-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(CCc2ccncc2)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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
The InChIKey is LKAJWQGUTMRDRV-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34N8O3/c41-30-29(36-31(42)38-15-10-24(11-16-38)40-19-23-3-1-2-4-27(23)35-32(40)43)17-22-5-6-28-25(18-34-37-28)26(22)20-39(30)14-9-21-7-12-33-13-8-21/h1-8,12-13,18,24,29H,9-11,14-17,19-20H2,(H,34,37)(H,35,43)(H,36,42)/t29-/m1/s1.
What are the key properties of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 3.68, 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-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide is sourced from PubChem (CID 162649395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).