1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone

C25H29NO2 — CID 12880880

IUPAC1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
SMILESCOc1ccc2c(c1)C1(C)CC3C(C(C)=O)CC1C(C2)N3Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-16(27)20-13-22-23-11-18-9-10-19(28-3)12-21(18)25(22,2)14-24(20)26(23)15-17-7-5-4-6-8-17/h4-10,12,20,22-24H,11,13-15H2,1-3H3
InChIKeyKANDYNDXFAXYOF-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.38
Rot. Bonds4

About 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone

1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone (PubChem CID 12880880) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone.

Molecular Properties

Compound Name1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
PubChem CID12880880
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
SMILESCOc1ccc2c(c1)C1(C)CC3C(C(C)=O)CC1C(C2)N3Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-16(27)20-13-22-23-11-18-9-10-19(28-3)12-21(18)25(22,2)14-24(20)26(23)15-17-7-5-4-6-8-17/h4-10,12,20,22-24H,11,13-15H2,1-3H3
InChIKeyKANDYNDXFAXYOF-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone with MolForge

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Related Compounds

1-[(1S)-10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl]ethanone
CID 70591038
1-(4-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
CID 21324574
1-(1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
CID 12880283
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953892
ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590358
[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate
CID 129159266
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
ethyl (1R)-10-(cyclopropylmethyl)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590288
2-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetic acid
CID 11172367
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110393885
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone?
The IUPAC name of 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone (CID 12880880) is 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone.
What is the SMILES notation for 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone?
The canonical SMILES for 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone is COc1ccc2c(c1)C1(C)CC3C(C(C)=O)CC1C(C2)N3Cc1ccccc1.
What is the InChIKey of 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone?
The InChIKey is KANDYNDXFAXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-16(27)20-13-22-23-11-18-9-10-19(28-3)12-21(18)25(22,2)14-24(20)26(23)15-17-7-5-4-6-8-17/h4-10,12,20,22-24H,11,13-15H2,1-3H3.
What are the key properties of 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone?
1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone has a molecular weight of 375.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone is sourced from PubChem (CID 12880880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).