1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride

C23H32ClNO2 — CID 45262716

IUPAC1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride
SMILESCCCCC(=O)C1=CCC23CCN(C)C(Cc4ccc(OC)cc42)[C@H]3C1.Cl
InChIInChI=1S/C23H31NO2.ClH/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23;/h7-9,15,20-21H,4-6,10-14H2,1-3H3;1H/t20-,21?,23?;/m1./s1
InChIKeyJTIKAAXEWYSRJT-LTLBKSJRSA-N
MW389.97 g/mol
LogP4.71
Rot. Bonds5

About 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride

1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride (PubChem CID 45262716) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride
PubChem CID45262716
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride
SMILESCCCCC(=O)C1=CCC23CCN(C)C(Cc4ccc(OC)cc42)[C@H]3C1.Cl
InChIInChI=1S/C23H31NO2.ClH/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23;/h7-9,15,20-21H,4-6,10-14H2,1-3H3;1H/t20-,21?,23?;/m1./s1
InChIKeyJTIKAAXEWYSRJT-LTLBKSJRSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride?
The IUPAC name of 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride (CID 45262716) is 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride is CCCCC(=O)C1=CCC23CCN(C)C(Cc4ccc(OC)cc42)[C@H]3C1.Cl.
What is the InChIKey of 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride?
The InChIKey is JTIKAAXEWYSRJT-LTLBKSJRSA-N. The full InChI is InChI=1S/C23H31NO2.ClH/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23;/h7-9,15,20-21H,4-6,10-14H2,1-3H3;1H/t20-,21?,23?;/m1./s1.
What are the key properties of 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride?
1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride has a molecular weight of 389.97 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 45262716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).