(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C25H36N2O — CID 135927289

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCCC/N=C/c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C25H36N2O/c1-2-11-26-16-20-13-19-14-23-21-8-3-4-9-25(21,22(19)15-24(20)28)10-12-27(23)17-18-6-5-7-18/h13,15-16,18,21,23,28H,2-12,14,17H2,1H3/b26-16+/t21-,23+,25+/m0/s1
InChIKeyFVEAOBHAHOCGCS-CMVMIGNMSA-N
MW380.58 g/mol
LogP5.08
Rot. Bonds5

About (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 135927289) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID135927289
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCCC/N=C/c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C25H36N2O/c1-2-11-26-16-20-13-19-14-23-21-8-3-4-9-25(21,22(19)15-24(20)28)10-12-27(23)17-18-6-5-7-18/h13,15-16,18,21,23,28H,2-12,14,17H2,1H3/b26-16+/t21-,23+,25+/m0/s1
InChIKeyFVEAOBHAHOCGCS-CMVMIGNMSA-N
XLogP5.08
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 135927289) is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CCC/N=C/c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is FVEAOBHAHOCGCS-CMVMIGNMSA-N. The full InChI is InChI=1S/C25H36N2O/c1-2-11-26-16-20-13-19-14-23-21-8-3-4-9-25(21,22(19)15-24(20)28)10-12-27(23)17-18-6-5-7-18/h13,15-16,18,21,23,28H,2-12,14,17H2,1H3/b26-16+/t21-,23+,25+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 380.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propyliminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 135927289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).