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

C25H30N2O4 — CID 29258970

IUPAC(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(OC)c([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C25H30N2O4/c1-29-19-9-10-23(31-3)20(14-19)21-13-18-16-26(15-17-7-4-5-8-22(17)30-2)24(28)25(18)11-6-12-27(21)25/h4-5,7-10,14,18,21H,6,11-13,15-16H2,1-3H3/t18-,21-,25-/m0/s1
InChIKeyDMWQTOFPDDILDK-HMHJJOSWSA-N
MW422.53 g/mol
LogP3.65
Rot. Bonds6

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

(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 29258970) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID29258970
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(OC)c([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C25H30N2O4/c1-29-19-9-10-23(31-3)20(14-19)21-13-18-16-26(15-17-7-4-5-8-22(17)30-2)24(28)25(18)11-6-12-27(21)25/h4-5,7-10,14,18,21H,6,11-13,15-16H2,1-3H3/t18-,21-,25-/m0/s1
InChIKeyDMWQTOFPDDILDK-HMHJJOSWSA-N
XLogP3.65
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 29258970) is (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc(OC)c([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1.
What is the InChIKey of (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is DMWQTOFPDDILDK-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-29-19-9-10-23(31-3)20(14-19)21-13-18-16-26(15-17-7-4-5-8-22(17)30-2)24(28)25(18)11-6-12-27(21)25/h4-5,7-10,14,18,21H,6,11-13,15-16H2,1-3H3/t18-,21-,25-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 29258970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).