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

C22H30N2O3 — CID 25458584

IUPAC(1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc(OC)cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C22H30N2O3/c1-26-18-10-15(11-19(13-18)27-2)20-12-16-14-23(17-6-3-4-7-17)21(25)22(16)8-5-9-24(20)22/h10-11,13,16-17,20H,3-9,12,14H2,1-2H3/t16-,20-,22-/m0/s1
InChIKeyOAPBELGWDIMUOF-BUKVSMQUSA-N
MW370.49 g/mol
LogP3.38
Rot. Bonds4

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

(1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25458584) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25458584
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc(OC)cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C22H30N2O3/c1-26-18-10-15(11-19(13-18)27-2)20-12-16-14-23(17-6-3-4-7-17)21(25)22(16)8-5-9-24(20)22/h10-11,13,16-17,20H,3-9,12,14H2,1-2H3/t16-,20-,22-/m0/s1
InChIKeyOAPBELGWDIMUOF-BUKVSMQUSA-N
XLogP3.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26316245
(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42286406
(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42596533
(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25386116
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CID 42345880
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42592687
(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26393068
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25364257
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25373278
(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 29258970
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26328144
(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42594361

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25458584) is (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc(OC)cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c1.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is OAPBELGWDIMUOF-BUKVSMQUSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-26-18-10-15(11-19(13-18)27-2)20-12-16-14-23(17-6-3-4-7-17)21(25)22(16)8-5-9-24(20)22/h10-11,13,16-17,20H,3-9,12,14H2,1-2H3/t16-,20-,22-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 370.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-(3,5-dimethoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25458584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).