(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C23H31NO2 — CID 70357634

IUPAC(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCCc1cc(OC)cc2c1C[C@@H]1[C@@H]3CCC(=O)C[C@]23CCN1CC1CC1
InChIInChI=1S/C23H31NO2/c1-3-16-10-18(26-2)11-21-19(16)12-22-20-7-6-17(25)13-23(20,21)8-9-24(22)14-15-4-5-15/h10-11,15,20,22H,3-9,12-14H2,1-2H3/t20-,22+,23-/m0/s1
InChIKeyGWPZGRVVUBJAPC-WWNPGLIZSA-N
MW353.51 g/mol
LogP3.90
Rot. Bonds4

About (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 70357634) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID70357634
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCCc1cc(OC)cc2c1C[C@@H]1[C@@H]3CCC(=O)C[C@]23CCN1CC1CC1
InChIInChI=1S/C23H31NO2/c1-3-16-10-18(26-2)11-21-19(16)12-22-20-7-6-17(25)13-23(20,21)8-9-24(22)14-15-4-5-15/h10-11,15,20,22H,3-9,12-14H2,1-2H3/t20-,22+,23-/m0/s1
InChIKeyGWPZGRVVUBJAPC-WWNPGLIZSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

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Related Compounds

(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357586
(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
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
17-(cyclopropylmethyl)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 161413881
methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate
CID 157414906
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride
CID 70586138
(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 91511086
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 70357634) is (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is CCc1cc(OC)cc2c1C[C@@H]1[C@@H]3CCC(=O)C[C@]23CCN1CC1CC1.
What is the InChIKey of (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is GWPZGRVVUBJAPC-WWNPGLIZSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-16-10-18(26-2)11-21-19(16)12-22-20-7-6-17(25)13-23(20,21)8-9-24(22)14-15-4-5-15/h10-11,15,20,22H,3-9,12-14H2,1-2H3/t20-,22+,23-/m0/s1.
What are the key properties of (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 353.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 70357634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).