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

C25H29NO2 — CID 70591038

IUPAC1-[(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
SMILESCOc1ccc2c(c1)[C@@]1(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/t20?,22?,23?,24?,25-/m1/s1
InChIKeyKANDYNDXFAXYOF-UKXWBJLDSA-N
MW375.51 g/mol
LogP4.38
Rot. Bonds4

About 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

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 (PubChem CID 70591038) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70591038
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name1-[(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
SMILESCOc1ccc2c(c1)[C@@]1(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/t20?,22?,23?,24?,25-/m1/s1
InChIKeyKANDYNDXFAXYOF-UKXWBJLDSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[C@@]1(C)CC3C(C(C)=O)CC1C(C2)N3Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KANDYNDXFAXYOF-UKXWBJLDSA-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/t20?,22?,23?,24?,25-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 70591038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).