CID 123632654

C29H33BClN4O2 — CID 123632654

IUPAC—
SMILESC[B]c1ccc(C2CC(N3CCOCC3)CCC2C(=O)NC(c2ccc(Cl)cc2)c2cnccn2)cc1
InChIInChI=1S/C29H33BClN4O2/c1-30-22-6-2-20(3-7-22)26-18-24(35-14-16-37-17-15-35)10-11-25(26)29(36)34-28(27-19-32-12-13-33-27)21-4-8-23(31)9-5-21/h2-9,12-13,19,24-26,28H,10-11,14-18H2,1H3,(H,34,36)
InChIKeyFTPMYDQRCTYEMY-UHFFFAOYSA-N
MW515.87 g/mol
LogP4.00
Rot. Bonds7

About CID 123632654

CID 123632654 (PubChem CID 123632654) has the molecular formula C29H33BClN4O2 and a molecular weight of 515.87 g/mol.

Molecular Properties

Compound NameCID 123632654
PubChem CID123632654
Molecular FormulaC29H33BClN4O2
Molecular Weight515.87 g/mol
Exact Mass515.24
IUPAC Name—
SMILESC[B]c1ccc(C2CC(N3CCOCC3)CCC2C(=O)NC(c2ccc(Cl)cc2)c2cnccn2)cc1
InChIInChI=1S/C29H33BClN4O2/c1-30-22-6-2-20(3-7-22)26-18-24(35-14-16-37-17-15-35)10-11-25(26)29(36)34-28(27-19-32-12-13-33-27)21-4-8-23(31)9-5-21/h2-9,12-13,19,24-26,28H,10-11,14-18H2,1H3,(H,34,36)
InChIKeyFTPMYDQRCTYEMY-UHFFFAOYSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199735
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199741
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199728
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 72547496
N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 46948321
1-[(4-chlorophenyl)methyl]-N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]piperidine-4-carboxamide
CID 46948521
N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 49790105
N-[3-(4-chlorophenyl)-5-(1-pyrazin-2-ylethylcarbamoyl)phenyl]-N-methylmorpholine-4-carboxamide
CID 49848325
6-[bis(4-chlorophenyl)methyl]-4-[(6-methyl-3-pyridinyl)amino]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 124037247
1-benzyl-N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]piperidine-4-carboxamide
CID 49790205
1-benzoyl-N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]piperidine-4-carboxamide
CID 172435638
N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
CID 172437325

Frequently Asked Questions

What is the IUPAC name of CID 123632654?
The IUPAC name of CID 123632654 (CID 123632654) is not available.
What is the SMILES notation for CID 123632654?
The canonical SMILES for CID 123632654 is C[B]c1ccc(C2CC(N3CCOCC3)CCC2C(=O)NC(c2ccc(Cl)cc2)c2cnccn2)cc1.
What is the InChIKey of CID 123632654?
The InChIKey is FTPMYDQRCTYEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BClN4O2/c1-30-22-6-2-20(3-7-22)26-18-24(35-14-16-37-17-15-35)10-11-25(26)29(36)34-28(27-19-32-12-13-33-27)21-4-8-23(31)9-5-21/h2-9,12-13,19,24-26,28H,10-11,14-18H2,1H3,(H,34,36).
What are the key properties of CID 123632654?
CID 123632654 has a molecular weight of 515.87 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123632654 is sourced from PubChem (CID 123632654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).