(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C18H25NO — CID 155676367

IUPAC(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@H]1C[C@@H](C2)N(CC2CC2)C[C@@H]1C
InChIInChI=1S/C18H25NO/c1-12-10-19(11-13-3-4-13)15-7-14-5-6-16(20-2)9-18(14)17(12)8-15/h5-6,9,12-13,15,17H,3-4,7-8,10-11H2,1-2H3/t12-,15+,17-/m0/s1
InChIKeyDNJHCZGAYUHCPY-MJEQTWJJSA-N
MW271.40 g/mol
LogP3.46
Rot. Bonds3

About (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 155676367) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID155676367
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@H]1C[C@@H](C2)N(CC2CC2)C[C@@H]1C
InChIInChI=1S/C18H25NO/c1-12-10-19(11-13-3-4-13)15-7-14-5-6-16(20-2)9-18(14)17(12)8-15/h5-6,9,12-13,15,17H,3-4,7-8,10-11H2,1-2H3/t12-,15+,17-/m0/s1
InChIKeyDNJHCZGAYUHCPY-MJEQTWJJSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 175084123
(1R,10R)-11-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 25019321
4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 81421647
2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde
CID 126581701
[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]methanamine
CID 79248149
(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 175082506
2-(3,4-dimethylcyclohexyl)oxy-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 79372422
(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 100948186
(2R,5R)-1-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2,5-dimethylpyrrolidine
CID 69028967
1-bromo-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79726232
1-chloro-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79725548
(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
CID 10106525

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 155676367) is (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is COc1ccc2c(c1)[C@H]1C[C@@H](C2)N(CC2CC2)C[C@@H]1C.
What is the InChIKey of (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is DNJHCZGAYUHCPY-MJEQTWJJSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-10-19(11-13-3-4-13)15-7-14-5-6-16(20-2)9-18(14)17(12)8-15/h5-6,9,12-13,15,17H,3-4,7-8,10-11H2,1-2H3/t12-,15+,17-/m0/s1.
What are the key properties of (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 271.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12R)-10-(cyclopropylmethyl)-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 155676367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).