(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C25H30N2O3 — CID 25297178

IUPAC(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCOc1cccc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C25H30N2O3/c1-3-30-22-7-4-6-19(14-22)23-15-20-17-26(16-18-8-10-21(29-2)11-9-18)24(28)25(20)12-5-13-27(23)25/h4,6-11,14,20,23H,3,5,12-13,15-17H2,1-2H3/t20-,23-,25-/m0/s1
InChIKeyCLBOHSWSTXJQMO-OPHFCASCSA-N
MW406.53 g/mol
LogP4.03
Rot. Bonds6

About (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25297178) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25297178
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCOc1cccc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C25H30N2O3/c1-3-30-22-7-4-6-19(14-22)23-15-20-17-26(16-18-8-10-21(29-2)11-9-18)24(28)25(20)12-5-13-27(23)25/h4,6-11,14,20,23H,3,5,12-13,15-17H2,1-2H3/t20-,23-,25-/m0/s1
InChIKeyCLBOHSWSTXJQMO-OPHFCASCSA-N
XLogP4.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25297178) is (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CCOc1cccc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCCN24)c1.
What is the InChIKey of (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is CLBOHSWSTXJQMO-OPHFCASCSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-3-30-22-7-4-6-19(14-22)23-15-20-17-26(16-18-8-10-21(29-2)11-9-18)24(28)25(20)12-5-13-27(23)25/h4,6-11,14,20,23H,3,5,12-13,15-17H2,1-2H3/t20-,23-,25-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25297178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).