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

C30H37N7O3 — CID 140531878

IUPAC2-[(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
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CN(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O
InChIInChI=1S/C30H37N7O3/c1-30(2,3)17-36-15-22-18(8-9-24-21(22)14-32-34-24)12-20(28(36)39)26-16-35(10-11-37(26)29(31)40)25-13-19-6-4-5-7-23(19)33-27(25)38/h4-9,14,20,25-26H,10-13,15-17H2,1-3H3,(H2,31,40)(H,32,34)(H,33,38)/t20-,25?,26?/m1/s1
InChIKeyOEZCOQOIBJFDOM-LSCLNCKRSA-N
MW543.67 g/mol
LogP2.74
Rot. Bonds3

About 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

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 (PubChem CID 140531878) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID140531878
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-[(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
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CN(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O
InChIInChI=1S/C30H37N7O3/c1-30(2,3)17-36-15-22-18(8-9-24-21(22)14-32-34-24)12-20(28(36)39)26-16-35(10-11-37(26)29(31)40)25-13-19-6-4-5-7-23(19)33-27(25)38/h4-9,14,20,25-26H,10-13,15-17H2,1-3H3,(H2,31,40)(H,32,34)(H,33,38)/t20-,25?,26?/m1/s1
InChIKeyOEZCOQOIBJFDOM-LSCLNCKRSA-N
XLogP2.74
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](C2CN(C3Cc4ccccc4NC3=O)CCN2C(N)=O)C1=O.
What is the InChIKey of 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?
The InChIKey is OEZCOQOIBJFDOM-LSCLNCKRSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-30(2,3)17-36-15-22-18(8-9-24-21(22)14-32-34-24)12-20(28(36)39)26-16-35(10-11-37(26)29(31)40)25-13-19-6-4-5-7-23(19)33-27(25)38/h4-9,14,20,25-26H,10-13,15-17H2,1-3H3,(H2,31,40)(H,32,34)(H,33,38)/t20-,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.67 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140531878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).