(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one

C23H31NO3 — CID 71530142

IUPAC(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](CCO)[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C23H31NO3/c1-27-19-5-4-17-13-23-8-6-18(26)14-22(23,20(17)12-19)9-10-24(15-16-2-3-16)21(23)7-11-25/h4-5,12,16,21,25H,2-3,6-11,13-15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyNCHZGJYPEVWIMJ-ZRBLBEILSA-N
MW369.51 g/mol
LogP3.10
Rot. Bonds5

About (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one

(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one (PubChem CID 71530142) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one.

Molecular Properties

Compound Name(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
PubChem CID71530142
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](CCO)[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C23H31NO3/c1-27-19-5-4-17-13-23-8-6-18(26)14-22(23,20(17)12-19)9-10-24(15-16-2-3-16)21(23)7-11-25/h4-5,12,16,21,25H,2-3,6-11,13-15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyNCHZGJYPEVWIMJ-ZRBLBEILSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one 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

(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 101456242
ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
CID 71530140
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
(1R,9R,10S,11S)-17-(cyclobutylmethyl)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568831
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The IUPAC name of (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one (CID 71530142) is (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one.
What is the SMILES notation for (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The canonical SMILES for (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](CCO)[C@]1(CCC(=O)C3)C2.
What is the InChIKey of (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
The InChIKey is NCHZGJYPEVWIMJ-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H31NO3/c1-27-19-5-4-17-13-23-8-6-18(26)14-22(23,20(17)12-19)9-10-24(15-16-2-3-16)21(23)7-11-25/h4-5,12,16,21,25H,2-3,6-11,13-15H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one?
(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one has a molecular weight of 369.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one is sourced from PubChem (CID 71530142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).