(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

C23H32ClNO3 — CID 45259743

IUPAC(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1ccc2c(c1OC)C13CCN(CC4CC4)C(C2)C1C[C@H](C)C(=O)C3.Cl
InChIInChI=1S/C23H31NO3.ClH/c1-14-10-17-18-11-16-6-7-20(26-2)22(27-3)21(16)23(17,12-19(14)25)8-9-24(18)13-15-4-5-15;/h6-7,14-15,17-18H,4-5,8-13H2,1-3H3;1H/t14-,17?,18?,23?;/m0./s1
InChIKeyGFSDTHFCPMFXIC-YNNVPZTFSA-N
MW405.97 g/mol
LogP4.02
Rot. Bonds4

About (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (PubChem CID 45259743) has the molecular formula C23H32ClNO3 and a molecular weight of 405.97 g/mol. Its IUPAC name is (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride.

Molecular Properties

Compound Name(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
PubChem CID45259743
Molecular FormulaC23H32ClNO3
Molecular Weight405.97 g/mol
Exact Mass405.21
IUPAC Name(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1ccc2c(c1OC)C13CCN(CC4CC4)C(C2)C1C[C@H](C)C(=O)C3.Cl
InChIInChI=1S/C23H31NO3.ClH/c1-14-10-17-18-11-16-6-7-20(26-2)22(27-3)21(16)23(17,12-19(14)25)8-9-24(18)13-15-4-5-15;/h6-7,14-15,17-18H,4-5,8-13H2,1-3H3;1H/t14-,17?,18?,23?;/m0./s1
InChIKeyGFSDTHFCPMFXIC-YNNVPZTFSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-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

(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
bromomethylcyclopropane;(1R,9S,10S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 158619581
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57188379
(1R,9S)-17-(cyclopropylmethyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158914068
(1S,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352

Frequently Asked Questions

What is the IUPAC name of (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The IUPAC name of (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (CID 45259743) is (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-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 (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The canonical SMILES for (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is COc1ccc2c(c1OC)C13CCN(CC4CC4)C(C2)C1C[C@H](C)C(=O)C3.Cl.
What is the InChIKey of (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The InChIKey is GFSDTHFCPMFXIC-YNNVPZTFSA-N. The full InChI is InChI=1S/C23H31NO3.ClH/c1-14-10-17-18-11-16-6-7-20(26-2)22(27-3)21(16)23(17,12-19(14)25)8-9-24(18)13-15-4-5-15;/h6-7,14-15,17-18H,4-5,8-13H2,1-3H3;1H/t14-,17?,18?,23?;/m0./s1.
What are the key properties of (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is sourced from PubChem (CID 45259743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).