(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine

C20H30N2O — CID 129195162

IUPAC(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
SMILESCCNc1cc2c(cc1OC)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C20H30N2O/c1-4-21-17-11-14-12-18-15-7-5-6-8-20(15,9-10-22(18)2)16(14)13-19(17)23-3/h11,13,15,18,21H,4-10,12H2,1-3H3/t15-,18+,20+/m1/s1
InChIKeyXEXOIGMXESMIPK-BPAFIMBUSA-N
MW314.47 g/mol
LogP3.82
Rot. Bonds3

About (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine

(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine (PubChem CID 129195162) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
PubChem CID129195162
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
SMILESCCNc1cc2c(cc1OC)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C20H30N2O/c1-4-21-17-11-14-12-18-15-7-5-6-8-20(15,9-10-22(18)2)16(14)13-19(17)23-3/h11,13,15,18,21H,4-10,12H2,1-3H3/t15-,18+,20+/m1/s1
InChIKeyXEXOIGMXESMIPK-BPAFIMBUSA-N
XLogP3.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine with MolForge

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Related Compounds

(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808
N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide
CID 176819352
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 129195166
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 175946704
1-[(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 169208823
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
4-methoxy-17-methyl-5-(3-methylsulfonylazetidin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 175946701
(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 177454793

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The IUPAC name of (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine (CID 129195162) is (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine.
What is the SMILES notation for (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The canonical SMILES for (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine is CCNc1cc2c(cc1OC)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.
What is the InChIKey of (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The InChIKey is XEXOIGMXESMIPK-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H30N2O/c1-4-21-17-11-14-12-18-15-7-5-6-8-20(15,9-10-22(18)2)16(14)13-19(17)23-3/h11,13,15,18,21H,4-10,12H2,1-3H3/t15-,18+,20+/m1/s1.
What are the key properties of (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine has a molecular weight of 314.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine is sourced from PubChem (CID 129195162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).