(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

C24H34ClNO3 — CID 70568831

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(OC)[C@@H](C)CC(=O)C3.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-16-11-19(26)14-23-9-10-25(15-17-5-4-6-17)22(24(16,23)28-3)12-18-7-8-20(27-2)13-21(18)23;/h7-8,13,16-17,22H,4-6,9-12,14-15H2,1-3H3;1H/t16-,22+,23+,24+;/m0./s1
InChIKeyDCLUOOMZSHWRNQ-VURRHGJASA-N
MW419.99 g/mol
LogP4.17
Rot. Bonds4

About (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

(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 (PubChem CID 70568831) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70568831
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(OC)[C@@H](C)CC(=O)C3.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-16-11-19(26)14-23-9-10-25(15-17-5-4-6-17)22(24(16,23)28-3)12-18-7-8-20(27-2)13-21(18)23;/h7-8,13,16-17,22H,4-6,9-12,14-15H2,1-3H3;1H/t16-,22+,23+,24+;/m0./s1
InChIKeyDCLUOOMZSHWRNQ-VURRHGJASA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(1R,9R,10S,11R)-17-(cyclopropylmethyl)-4-hydroxy-10-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70569626
(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,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
(1R,9R,11S)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568079
(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
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149
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
(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
(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
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride
CID 44586942
(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
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(OC)[C@@H](C)CC(=O)C3.Cl.
What is the InChIKey of (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?
The InChIKey is DCLUOOMZSHWRNQ-VURRHGJASA-N. The full InChI is InChI=1S/C24H33NO3.ClH/c1-16-11-19(26)14-23-9-10-25(15-17-5-4-6-17)22(24(16,23)28-3)12-18-7-8-20(27-2)13-21(18)23;/h7-8,13,16-17,22H,4-6,9-12,14-15H2,1-3H3;1H/t16-,22+,23+,24+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 419.99 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70568831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).