(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H30N2O3 — CID 25279366

IUPAC(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc(/C=C/[C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1O
InChIInChI=1S/C23H30N2O3/c1-28-21-13-16(8-10-20(21)26)7-9-19-14-17-15-24(18-5-2-3-6-18)22(27)23(17)11-4-12-25(19)23/h7-10,13,17-19,26H,2-6,11-12,14-15H2,1H3/b9-7+/t17-,19+,23-/m0/s1
InChIKeyBAKMNIUMNVULRT-CJQWHWIXSA-N
MW382.50 g/mol
LogP3.42
Rot. Bonds4

About (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25279366) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25279366
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc(/C=C/[C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1O
InChIInChI=1S/C23H30N2O3/c1-28-21-13-16(8-10-20(21)26)7-9-19-14-17-15-24(18-5-2-3-6-18)22(27)23(17)11-4-12-25(19)23/h7-10,13,17-19,26H,2-6,11-12,14-15H2,1H3/b9-7+/t17-,19+,23-/m0/s1
InChIKeyBAKMNIUMNVULRT-CJQWHWIXSA-N
XLogP3.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25279366) is (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc(/C=C/[C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1O.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is BAKMNIUMNVULRT-CJQWHWIXSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-28-21-13-16(8-10-20(21)26)7-9-19-14-17-15-24(18-5-2-3-6-18)22(27)23(17)11-4-12-25(19)23/h7-10,13,17-19,26H,2-6,11-12,14-15H2,1H3/b9-7+/t17-,19+,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 382.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25279366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).