(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C25H37NO — CID 46877964

IUPAC(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCCC1C(C)CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)C13
InChIInChI=1S/C25H37NO/c1-4-21-17(2)10-11-25-12-13-26(16-18-6-5-7-18)23(24(21)25)14-19-8-9-20(27-3)15-22(19)25/h8-9,15,17-18,21,23-24H,4-7,10-14,16H2,1-3H3/t17?,21?,23-,24?,25+/m1/s1
InChIKeyGBDVUTUHHVNACT-PPQAVTQKSA-N
MW367.58 g/mol
LogP5.44
Rot. Bonds4

About (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 46877964) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID46877964
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCCC1C(C)CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)C13
InChIInChI=1S/C25H37NO/c1-4-21-17(2)10-11-25-12-13-26(16-18-6-5-7-18)23(24(21)25)14-19-8-9-20(27-3)15-22(19)25/h8-9,15,17-18,21,23-24H,4-7,10-14,16H2,1-3H3/t17?,21?,23-,24?,25+/m1/s1
InChIKeyGBDVUTUHHVNACT-PPQAVTQKSA-N
XLogP5.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Related Compounds

17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(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
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1S,4R,9R,10R,11R)-21-(cyclopropylmethyl)-16-methoxy-21-azahexacyclo[9.7.3.25,8.01,10.04,9.013,18]tricosa-13(18),14,16-trien-3-one
CID 90255379
(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)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497295
(1R,9R,13S)-10-(cyclopropylmethyl)-4-methoxy-N,1-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 90122726
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
CID 90224457
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537

Frequently Asked Questions

What is the IUPAC name of (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 46877964) is (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CCC1C(C)CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)C13.
What is the InChIKey of (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is GBDVUTUHHVNACT-PPQAVTQKSA-N. The full InChI is InChI=1S/C25H37NO/c1-4-21-17(2)10-11-25-12-13-26(16-18-6-5-7-18)23(24(21)25)14-19-8-9-20(27-3)15-22(19)25/h8-9,15,17-18,21,23-24H,4-7,10-14,16H2,1-3H3/t17?,21?,23-,24?,25+/m1/s1.
What are the key properties of (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 367.58 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 46877964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).