(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C29H38N2O — CID 57412773

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C29H38N2O/c1-32-25-9-5-8-22(16-25)19-30-24-12-11-23-17-28-26-10-2-3-13-29(26,27(23)18-24)14-15-31(28)20-21-6-4-7-21/h5,8-9,11-12,16,18,21,26,28,30H,2-4,6-7,10,13-15,17,19-20H2,1H3/t26-,28+,29+/m0/s1
InChIKeyZPCWMLZBHFMKBB-WIIGKZCBSA-N
MW430.64 g/mol
LogP6.17
Rot. Bonds6

About (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57412773) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57412773
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C29H38N2O/c1-32-25-9-5-8-22(16-25)19-30-24-12-11-23-17-28-26-10-2-3-13-29(26,27(23)18-24)14-15-31(28)20-21-6-4-7-21/h5,8-9,11-12,16,18,21,26,28,30H,2-4,6-7,10,13-15,17,19-20H2,1H3/t26-,28+,29+/m0/s1
InChIKeyZPCWMLZBHFMKBB-WIIGKZCBSA-N
XLogP6.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine 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

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427178
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427183
17-Methylmorphinan-3-yl 4-Iodophenyl Carbamate
CID 44627904
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-(naphthalen-1-yl)piperazine
CID 10938233
(1S,13R)-10-(cyclopropylmethyl)-N-(4-methoxyphenyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381335
(1S,13R)-10-(cyclopropylmethyl)-N-(3-methoxyphenyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381519
17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627899
17-(Cyclobutylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627902
17-(Cyclopropylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627998
17-(Cyclobutylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627999
3-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]amino]methyl]phenol
CID 57412771

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57412773) is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is ZPCWMLZBHFMKBB-WIIGKZCBSA-N. The full InChI is InChI=1S/C29H38N2O/c1-32-25-9-5-8-22(16-25)19-30-24-12-11-23-17-28-26-10-2-3-13-29(26,27(23)18-24)14-15-31(28)20-21-6-4-7-21/h5,8-9,11-12,16,18,21,26,28,30H,2-4,6-7,10,13-15,17,19-20H2,1H3/t26-,28+,29+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 430.64 g/mol, XLogP of 6.17, 6 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)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57412773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).