[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C31H37N7O5 — CID 91401223

IUPAC[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]nc(C(N)=O)c23)CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIInChI=1S/C31H37N7O5/c1-31(2,3)17-37-16-21-18(8-9-23-25(21)26(27(32)39)35-34-23)14-24(28(37)40)43-30(42)36-12-10-20(11-13-36)38-15-19-6-4-5-7-22(19)33-29(38)41/h4-9,20,24H,10-17H2,1-3H3,(H2,32,39)(H,33,41)(H,34,35)
InChIKeyWWISLSDCFHHYGN-UHFFFAOYSA-N
MW587.68 g/mol
LogP3.61
Rot. Bonds4

About [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 91401223) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID91401223
Molecular FormulaC31H37N7O5
Molecular Weight587.68 g/mol
Exact Mass587.29
IUPAC Name[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]nc(C(N)=O)c23)CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIInChI=1S/C31H37N7O5/c1-31(2,3)17-37-16-21-18(8-9-23-25(21)26(27(32)39)35-34-23)14-24(28(37)40)43-30(42)36-12-10-20(11-13-36)38-15-19-6-4-5-7-22(19)33-29(38)41/h4-9,20,24H,10-17H2,1-3H3,(H2,32,39)(H,33,41)(H,34,35)
InChIKeyWWISLSDCFHHYGN-UHFFFAOYSA-N
XLogP3.61
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 91031030
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-[(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
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
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
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
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
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
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
ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295
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)piperazine-1-carboxamide
CID 140531878
[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055677

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 91401223) is [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is CC(C)(C)CN1Cc2c(ccc3[nH]nc(C(N)=O)c23)CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O.
What is the InChIKey of [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is WWISLSDCFHHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-31(2,3)17-37-16-21-18(8-9-23-25(21)26(27(32)39)35-34-23)14-24(28(37)40)43-30(42)36-12-10-20(11-13-36)38-15-19-6-4-5-7-22(19)33-29(38)41/h4-9,20,24H,10-17H2,1-3H3,(H2,32,39)(H,33,41)(H,34,35).
What are the key properties of [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91401223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).