N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide

C33H41N5O3 — CID 10120239

IUPACN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnc2ccccc2n1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C33H41N5O3/c1-22(2)18-29(31(39)21-38-17-9-12-23-10-3-4-11-24(23)20-38)37-32(40)25-13-5-6-14-26(25)36-33(41)30-19-34-27-15-7-8-16-28(27)35-30/h3-4,7-8,10-11,15-16,19,22,25-26,29H,5-6,9,12-14,17-18,20-21H2,1-2H3,(H,36,41)(H,37,40)/t25-,26+,29+/m1/s1
InChIKeyDLADRCPTGMCGBB-ALTZYDRJSA-N
MW555.72 g/mol
LogP4.47
Rot. Bonds9

About N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide

N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide (PubChem CID 10120239) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide
PubChem CID10120239
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnc2ccccc2n1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C33H41N5O3/c1-22(2)18-29(31(39)21-38-17-9-12-23-10-3-4-11-24(23)20-38)37-32(40)25-13-5-6-14-26(25)36-33(41)30-19-34-27-15-7-8-16-28(27)35-30/h3-4,7-8,10-11,15-16,19,22,25-26,29H,5-6,9,12-14,17-18,20-21H2,1-2H3,(H,36,41)(H,37,40)/t25-,26+,29+/m1/s1
InChIKeyDLADRCPTGMCGBB-ALTZYDRJSA-N
XLogP4.47
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide (CID 10120239) is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnc2ccccc2n1)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide?
The InChIKey is DLADRCPTGMCGBB-ALTZYDRJSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22(2)18-29(31(39)21-38-17-9-12-23-10-3-4-11-24(23)20-38)37-32(40)25-13-5-6-14-26(25)36-33(41)30-19-34-27-15-7-8-16-28(27)35-30/h3-4,7-8,10-11,15-16,19,22,25-26,29H,5-6,9,12-14,17-18,20-21H2,1-2H3,(H,36,41)(H,37,40)/t25-,26+,29+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide?
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10120239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).