CID 155633270

C27H37BN7O3 — CID 155633270

IUPAC—
SMILESCC(C)c1cccc(OCc2nnc(C3CCC(n4cc(C5(O)CCN([B]C=O)CC5)nn4)CC3)n2C)c1
InChIInChI=1S/C27H37BN7O3/c1-19(2)21-5-4-6-23(15-21)38-17-25-30-31-26(33(25)3)20-7-9-22(10-8-20)35-16-24(29-32-35)27(37)11-13-34(14-12-27)28-18-36/h4-6,15-16,18-20,22,37H,7-14,17H2,1-3H3
InChIKeyWHTWYIBJFAQWHS-UHFFFAOYSA-N
MW518.45 g/mol
LogP3.10
Rot. Bonds9

About CID 155633270

CID 155633270 (PubChem CID 155633270) has the molecular formula C27H37BN7O3 and a molecular weight of 518.45 g/mol.

Molecular Properties

Compound NameCID 155633270
PubChem CID155633270
Molecular FormulaC27H37BN7O3
Molecular Weight518.45 g/mol
Exact Mass518.31
IUPAC Name—
SMILESCC(C)c1cccc(OCc2nnc(C3CCC(n4cc(C5(O)CCN([B]C=O)CC5)nn4)CC3)n2C)c1
InChIInChI=1S/C27H37BN7O3/c1-19(2)21-5-4-6-23(15-21)38-17-25-30-31-26(33(25)3)20-7-9-22(10-8-20)35-16-24(29-32-35)27(37)11-13-34(14-12-27)28-18-36/h4-6,15-16,18-20,22,37H,7-14,17H2,1-3H3
InChIKeyWHTWYIBJFAQWHS-UHFFFAOYSA-N
XLogP3.10
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-fluoro-4-[1-[(3R,6S)-6-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]triazol-4-yl]piperidine-1-carboxylate
CID 142544396
tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate
CID 138484987
5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one
CID 138481221
tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate
CID 138484968
methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate
CID 142544383
4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 142544473
tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate
CID 155261057
4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-4-yl]cyclohexan-1-amine
CID 138485174
2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
CID 154999702
(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 178110706
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138481351

Frequently Asked Questions

What is the IUPAC name of CID 155633270?
The IUPAC name of CID 155633270 (CID 155633270) is not available.
What is the SMILES notation for CID 155633270?
The canonical SMILES for CID 155633270 is CC(C)c1cccc(OCc2nnc(C3CCC(n4cc(C5(O)CCN([B]C=O)CC5)nn4)CC3)n2C)c1.
What is the InChIKey of CID 155633270?
The InChIKey is WHTWYIBJFAQWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BN7O3/c1-19(2)21-5-4-6-23(15-21)38-17-25-30-31-26(33(25)3)20-7-9-22(10-8-20)35-16-24(29-32-35)27(37)11-13-34(14-12-27)28-18-36/h4-6,15-16,18-20,22,37H,7-14,17H2,1-3H3.
What are the key properties of CID 155633270?
CID 155633270 has a molecular weight of 518.45 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155633270 is sourced from PubChem (CID 155633270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).