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

C31H32N8O3 — CID 162666990

IUPAC4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C31H32N8O3/c40-29-28(15-21-5-6-27-24(16-33-36-27)25(21)19-38(29)17-20-7-11-32-12-8-20)35-30(41)37-13-9-23(10-14-37)39-18-22-3-1-2-4-26(22)34-31(39)42/h1-8,11-12,16,23,28H,9-10,13-15,17-19H2,(H,33,36)(H,34,42)(H,35,41)/t28-/m1/s1
InChIKeyVRGLJKBAWOPAIF-MUUNZHRXSA-N
MW564.65 g/mol
LogP3.63
Rot. Bonds4

About 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (PubChem CID 162666990) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
PubChem CID162666990
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C31H32N8O3/c40-29-28(15-21-5-6-27-24(16-33-36-27)25(21)19-38(29)17-20-7-11-32-12-8-20)35-30(41)37-13-9-23(10-14-37)39-18-22-3-1-2-4-26(22)34-31(39)42/h1-8,11-12,16,23,28H,9-10,13-15,17-19H2,(H,33,36)(H,34,42)(H,35,41)/t28-/m1/s1
InChIKeyVRGLJKBAWOPAIF-MUUNZHRXSA-N
XLogP3.63
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide (CID 162666990) is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide is O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide?
The InChIKey is VRGLJKBAWOPAIF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32N8O3/c40-29-28(15-21-5-6-27-24(16-33-36-27)25(21)19-38(29)17-20-7-11-32-12-8-20)35-30(41)37-13-9-23(10-14-37)39-18-22-3-1-2-4-26(22)34-31(39)42/h1-8,11-12,16,23,28H,9-10,13-15,17-19H2,(H,33,36)(H,34,42)(H,35,41)/t28-/m1/s1.
What are the key properties of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 3.63, 4 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-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide is sourced from PubChem (CID 162666990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).