CID 89337135

C25H31BN4O3 — CID 89337135

IUPAC—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)CC3C)cc1
InChIInChI=1S/C25H31BN4O3/c1-16-14-29(2)11-10-17-12-20(8-9-22(16)17)27-24(31)23-13-21(33-3)15-30(23)25(32)28-19-6-4-18(26)5-7-19/h4-9,12,16,21,23H,10-11,13-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyTWCMOPYBCSVRNW-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.33
Rot. Bonds4

About CID 89337135

CID 89337135 (PubChem CID 89337135) has the molecular formula C25H31BN4O3 and a molecular weight of 446.36 g/mol.

Molecular Properties

Compound NameCID 89337135
PubChem CID89337135
Molecular FormulaC25H31BN4O3
Molecular Weight446.36 g/mol
Exact Mass446.25
IUPAC Name—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)CC3C)cc1
InChIInChI=1S/C25H31BN4O3/c1-16-14-29(2)11-10-17-12-20(8-9-22(16)17)27-24(31)23-13-21(33-3)15-30(23)25(32)28-19-6-4-18(26)5-7-19/h4-9,12,16,21,23H,10-11,13-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyTWCMOPYBCSVRNW-UHFFFAOYSA-N
XLogP2.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89337135 with MolForge

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

Launch Full Analysis

Related Compounds

CID 89337005
CID 89337005
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
CID 89337000
CID 89337000
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309382
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887192
1-N-(4-bromocyclohexa-2,4-dien-1-yl)-4-methoxy-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309968

Frequently Asked Questions

What is the IUPAC name of CID 89337135?
The IUPAC name of CID 89337135 (CID 89337135) is not available.
What is the SMILES notation for CID 89337135?
The canonical SMILES for CID 89337135 is [B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)CC3C)cc1.
What is the InChIKey of CID 89337135?
The InChIKey is TWCMOPYBCSVRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN4O3/c1-16-14-29(2)11-10-17-12-20(8-9-22(16)17)27-24(31)23-13-21(33-3)15-30(23)25(32)28-19-6-4-18(26)5-7-19/h4-9,12,16,21,23H,10-11,13-15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of CID 89337135?
CID 89337135 has a molecular weight of 446.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89337135 is sourced from PubChem (CID 89337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).