(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H25NO2 — CID 67807846

IUPAC(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(OC)[C@@H](C2)NCC3
InChIInChI=1S/C18H25NO2/c1-20-14-6-5-13-11-16-18(21-2)8-4-3-7-17(18,9-10-19-16)15(13)12-14/h5-6,12,16,19H,3-4,7-11H2,1-2H3/t16-,17+,18?/m1/s1
InChIKeySNRSZVYTNSUGJZ-DVKDBIPTSA-N
MW287.40 g/mol
LogP2.81
Rot. Bonds2

About (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 67807846) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID67807846
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(OC)[C@@H](C2)NCC3
InChIInChI=1S/C18H25NO2/c1-20-14-6-5-13-11-16-18(21-2)8-4-3-7-17(18,9-10-19-16)15(13)12-14/h5-6,12,16,19H,3-4,7-11H2,1-2H3/t16-,17+,18?/m1/s1
InChIKeySNRSZVYTNSUGJZ-DVKDBIPTSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
CID 70603833
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
CID 70606417
(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
(1R,9R,11S)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568079
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228472
(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 70584689
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 132566320
6-methoxy-1-pyrrolidin-2-yl-2,3-dihydroinden-1-ol
CID 79375065
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 102118035

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 67807846) is (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@@]13CCCCC1(OC)[C@@H](C2)NCC3.
What is the InChIKey of (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is SNRSZVYTNSUGJZ-DVKDBIPTSA-N. The full InChI is InChI=1S/C18H25NO2/c1-20-14-6-5-13-11-16-18(21-2)8-4-3-7-17(18,9-10-19-16)15(13)12-14/h5-6,12,16,19H,3-4,7-11H2,1-2H3/t16-,17+,18?/m1/s1.
What are the key properties of (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 287.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 67807846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).