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

C31H37N9O2 — CID 11977641

IUPACN-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
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)CC(/N=C(\NC#N)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIInChI=1S/C31H37N9O2/c1-31(2,3)18-39-17-24-20(8-9-26-23(24)15-34-37-26)14-27(28(39)41)35-29(33-19-32)38-12-10-22(11-13-38)40-16-21-6-4-5-7-25(21)36-30(40)42/h4-9,15,22,27H,10-14,16-18H2,1-3H3,(H,33,35)(H,34,37)(H,36,42)
InChIKeyILVAQVYZGGQWGN-UHFFFAOYSA-N
MW567.70 g/mol
LogP3.80
Rot. Bonds3

About 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

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 (PubChem CID 11977641) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID11977641
Molecular FormulaC31H37N9O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC NameN-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
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)CC(/N=C(\NC#N)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIInChI=1S/C31H37N9O2/c1-31(2,3)18-39-17-24-20(8-9-26-23(24)15-34-37-26)14-27(28(39)41)35-29(33-19-32)38-12-10-22(11-13-38)40-16-21-6-4-5-7-25(21)36-30(40)42/h4-9,15,22,27H,10-14,16-18H2,1-3H3,(H,33,35)(H,34,37)(H,36,42)
InChIKeyILVAQVYZGGQWGN-UHFFFAOYSA-N
XLogP3.80
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)CC(/N=C(\NC#N)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is ILVAQVYZGGQWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2/c1-31(2,3)18-39-17-24-20(8-9-26-23(24)15-34-37-26)14-27(28(39)41)35-29(33-19-32)38-12-10-22(11-13-38)40-16-21-6-4-5-7-25(21)36-30(40)42/h4-9,15,22,27H,10-14,16-18H2,1-3H3,(H,33,35)(H,34,37)(H,36,42).
What are the key properties of 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?
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 has a molecular weight of 567.70 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11977641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).