(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

C22H30ClNO3 — CID 71433772

IUPAC(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1cccc2c1[C@@]13CCN(CC4CC4)[C@H](C2)[C@@]1(OC)CCC(=O)C3.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15;/h3-5,15,19H,6-14H2,1-2H3;1H/t19-,21+,22+;/m1./s1
InChIKeyMMOBYZBXXHEAAX-BHLCTJEESA-N
MW391.94 g/mol
LogP3.53
Rot. Bonds4

About (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (PubChem CID 71433772) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
PubChem CID71433772
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1cccc2c1[C@@]13CCN(CC4CC4)[C@H](C2)[C@@]1(OC)CCC(=O)C3.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15;/h3-5,15,19H,6-14H2,1-2H3;1H/t19-,21+,22+;/m1./s1
InChIKeyMMOBYZBXXHEAAX-BHLCTJEESA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 167597129
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1R,9R,10S)-10-hydroxy-3-methoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145944
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
(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
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57086846
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
(4aS)-3-(cyclopropylmethyl)-4a-methoxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159037230
(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456490

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (CID 71433772) is (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride.
What is the SMILES notation for (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The canonical SMILES for (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is COc1cccc2c1[C@@]13CCN(CC4CC4)[C@H](C2)[C@@]1(OC)CCC(=O)C3.Cl.
What is the InChIKey of (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The InChIKey is MMOBYZBXXHEAAX-BHLCTJEESA-N. The full InChI is InChI=1S/C22H29NO3.ClH/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15;/h3-5,15,19H,6-14H2,1-2H3;1H/t19-,21+,22+;/m1./s1.
What are the key properties of (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is sourced from PubChem (CID 71433772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).