(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

C19H26ClNO3 — CID 70568079

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)C1(OC)[C@@H](C)CC(=O)C3.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-12-8-14(21)11-18-6-7-20-17(19(12,18)23-3)9-13-4-5-15(22-2)10-16(13)18;/h4-5,10,12,17,20H,6-9,11H2,1-3H3;1H/t12-,17+,18+,19?;/m0./s1
InChIKeyZOTIIVVBWVJQHF-UMZUYKEISA-N
MW351.87 g/mol
LogP2.66
Rot. Bonds2

About (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

(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 (PubChem CID 70568079) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70568079
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)C1(OC)[C@@H](C)CC(=O)C3.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-12-8-14(21)11-18-6-7-20-17(19(12,18)23-3)9-13-4-5-15(22-2)10-16(13)18;/h4-5,10,12,17,20H,6-9,11H2,1-3H3;1H/t12-,17+,18+,19?;/m0./s1
InChIKeyZOTIIVVBWVJQHF-UMZUYKEISA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67807846
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
CID 70603833
(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228472
(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70550884
(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 70584689
(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
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 132566320
(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57466901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN[C@H](C2)C1(OC)[C@@H](C)CC(=O)C3.Cl.
What is the InChIKey of (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?
The InChIKey is ZOTIIVVBWVJQHF-UMZUYKEISA-N. The full InChI is InChI=1S/C19H25NO3.ClH/c1-12-8-14(21)11-18-6-7-20-17(19(12,18)23-3)9-13-4-5-15(22-2)10-16(13)18;/h4-5,10,12,17,20H,6-9,11H2,1-3H3;1H/t12-,17+,18+,19?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 351.87 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70568079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).