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

C31H49NO2 — CID 45486258

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C31H49NO2/c1-2-3-4-5-6-7-8-15-29(33)25-19-24-20-28-26-14-9-10-16-31(26,27(24)21-30(25)34)17-18-32(28)22-23-12-11-13-23/h19,21,23,26,28-29,33-34H,2-18,20,22H2,1H3/t26-,28+,29?,31+/m0/s1
InChIKeyFMPXAWVIKDQKEF-PWQGVFBWSA-N
MW467.74 g/mol
LogP7.42
Rot. Bonds11

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

(1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 45486258) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-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-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID45486258
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C31H49NO2/c1-2-3-4-5-6-7-8-15-29(33)25-19-24-20-28-26-14-9-10-16-31(26,27(24)21-30(25)34)17-18-32(28)22-23-12-11-13-23/h19,21,23,26,28-29,33-34H,2-18,20,22H2,1H3/t26-,28+,29?,31+/m0/s1
InChIKeyFMPXAWVIKDQKEF-PWQGVFBWSA-N
XLogP7.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

(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
(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride
CID 44626746
1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol
CID 46880397
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 10427272
1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-[(1S,9S,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 11520642
bis[(1R,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 15976675
4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol
CID 57412343
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1R,9R,10R)-17-(cyclobutylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 44627903
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,12R,13R)-20-(cyclobutylmethyl)-N-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
CID 51353734

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-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-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 45486258) is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-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-(1-hydroxydecyl)-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-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is FMPXAWVIKDQKEF-PWQGVFBWSA-N. The full InChI is InChI=1S/C31H49NO2/c1-2-3-4-5-6-7-8-15-29(33)25-19-24-20-28-26-14-9-10-16-31(26,27(24)21-30(25)34)17-18-32(28)22-23-12-11-13-23/h19,21,23,26,28-29,33-34H,2-18,20,22H2,1H3/t26-,28+,29?,31+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 467.74 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 45486258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).