(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C21H27N3O3 — CID 137072594

IUPAC(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)cc1OC
InChIInChI=1S/C21H27N3O3/c1-4-27-19-8-5-14(9-20(19)26-3)12-24-15-6-7-16(24)11-18-17(10-15)21(25)23-13(2)22-18/h5,8-9,15-16H,4,6-7,10-12H2,1-3H3,(H,22,23,25)/t15-,16-/m0/s1
InChIKeyQUMSHCDLXSECGA-HOTGVXAUSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds5

About (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137072594) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137072594
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)cc1OC
InChIInChI=1S/C21H27N3O3/c1-4-27-19-8-5-14(9-20(19)26-3)12-24-15-6-7-16(24)11-18-17(10-15)21(25)23-13(2)22-18/h5,8-9,15-16H,4,6-7,10-12H2,1-3H3,(H,22,23,25)/t15-,16-/m0/s1
InChIKeyQUMSHCDLXSECGA-HOTGVXAUSA-N
XLogP2.62
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137072594) is (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)cc1OC.
What is the InChIKey of (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is QUMSHCDLXSECGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-27-19-8-5-14(9-20(19)26-3)12-24-15-6-7-16(24)11-18-17(10-15)21(25)23-13(2)22-18/h5,8-9,15-16H,4,6-7,10-12H2,1-3H3,(H,22,23,25)/t15-,16-/m0/s1.
What are the key properties of (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 369.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137072594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).