CID 163862354

C27H22BN3O3 — CID 163862354

IUPAC—
SMILES[B]c1cccc2c1n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C27H22BN3O3/c1-30-25-21(28)13-8-14-22(25)31(27(30)32)23-15-16-24(33-17-19-9-4-2-5-10-19)29-26(23)34-18-20-11-6-3-7-12-20/h2-16H,17-18H2,1H3
InChIKeyCEQVSPKSLRMCLM-UHFFFAOYSA-N
MW447.30 g/mol
LogP3.68
Rot. Bonds7

About CID 163862354

CID 163862354 (PubChem CID 163862354) has the molecular formula C27H22BN3O3 and a molecular weight of 447.30 g/mol.

Molecular Properties

Compound NameCID 163862354
PubChem CID163862354
Molecular FormulaC27H22BN3O3
Molecular Weight447.30 g/mol
Exact Mass447.18
IUPAC Name—
SMILES[B]c1cccc2c1n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C27H22BN3O3/c1-30-25-21(28)13-8-14-22(25)31(27(30)32)23-15-16-24(33-17-19-9-4-2-5-10-19)29-26(23)34-18-20-11-6-3-7-12-20/h2-16H,17-18H2,1H3
InChIKeyCEQVSPKSLRMCLM-UHFFFAOYSA-N
XLogP3.68
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163862354 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

tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
CID 163258877
1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one
CID 176593629
2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 166549681
4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one
CID 170129817
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191
1,3-dimethyl-4-phenylmethoxybenzimidazol-2-one
CID 70827960
2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperidin-4-yl]acetic acid
CID 166549512
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 156508122
1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]benzimidazol-4-yl]piperidin-4-ol
CID 176963253
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
CID 170433632
7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
CID 170129808

Frequently Asked Questions

What is the IUPAC name of CID 163862354?
The IUPAC name of CID 163862354 (CID 163862354) is not available.
What is the SMILES notation for CID 163862354?
The canonical SMILES for CID 163862354 is [B]c1cccc2c1n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of CID 163862354?
The InChIKey is CEQVSPKSLRMCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BN3O3/c1-30-25-21(28)13-8-14-22(25)31(27(30)32)23-15-16-24(33-17-19-9-4-2-5-10-19)29-26(23)34-18-20-11-6-3-7-12-20/h2-16H,17-18H2,1H3.
What are the key properties of CID 163862354?
CID 163862354 has a molecular weight of 447.30 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163862354 is sourced from PubChem (CID 163862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).