CID 165041537

C32H33BN3O4 — CID 165041537

IUPAC—
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1.[B]
InChIInChI=1S/C32H33N3O4.B/c36-29(34(23-15-5-2-6-16-23)32(39)33-22-13-3-1-4-14-22)24-17-7-8-20-27(24)35-30(37)25-18-9-11-21-12-10-19-26(28(21)25)31(35)38;/h7-12,17-20,22-23H,1-6,13-16H2,(H,33,39);
InChIKeyMKDKLXXEHOXHLG-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.08
Rot. Bonds4

About CID 165041537

CID 165041537 (PubChem CID 165041537) has the molecular formula C32H33BN3O4 and a molecular weight of 534.45 g/mol.

Molecular Properties

Compound NameCID 165041537
PubChem CID165041537
Molecular FormulaC32H33BN3O4
Molecular Weight534.45 g/mol
Exact Mass534.26
IUPAC Name—
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1.[B]
InChIInChI=1S/C32H33N3O4.B/c36-29(34(23-15-5-2-6-16-23)32(39)33-22-13-3-1-4-14-22)24-17-7-8-20-27(24)35-30(37)25-18-9-11-21-12-10-19-26(28(21)25)31(35)38;/h7-12,17-20,22-23H,1-6,13-16H2,(H,33,39);
InChIKeyMKDKLXXEHOXHLG-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
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(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
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(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100552601
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100504147
N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide
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4-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)benzamide
CID 139074102
CID 11224354
CID 11224354
(2S)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100545991
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100597621

Frequently Asked Questions

What is the IUPAC name of CID 165041537?
The IUPAC name of CID 165041537 (CID 165041537) is not available.
What is the SMILES notation for CID 165041537?
The canonical SMILES for CID 165041537 is O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1.[B].
What is the InChIKey of CID 165041537?
The InChIKey is MKDKLXXEHOXHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4.B/c36-29(34(23-15-5-2-6-16-23)32(39)33-22-13-3-1-4-14-22)24-17-7-8-20-27(24)35-30(37)25-18-9-11-21-12-10-19-26(28(21)25)31(35)38;/h7-12,17-20,22-23H,1-6,13-16H2,(H,33,39);.
What are the key properties of CID 165041537?
CID 165041537 has a molecular weight of 534.45 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165041537 is sourced from PubChem (CID 165041537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).