(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol

C17H29N3O — CID 70775672

IUPAC(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)CC[C@]1(C)O
InChIInChI=1S/C17H29N3O/c1-13-11-20(8-7-17(13,2)21)12-15-10-18-16(19-15)9-14-5-3-4-6-14/h10,13-14,21H,3-9,11-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1
InChIKeyGQKAYWIQVVHPTI-DYVFJYSZSA-N
MW291.44 g/mol
LogP2.74
Rot. Bonds4

About (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol

(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol (PubChem CID 70775672) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol
PubChem CID70775672
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)CC[C@]1(C)O
InChIInChI=1S/C17H29N3O/c1-13-11-20(8-7-17(13,2)21)12-15-10-18-16(19-15)9-14-5-3-4-6-14/h10,13-14,21H,3-9,11-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1
InChIKeyGQKAYWIQVVHPTI-DYVFJYSZSA-N
XLogP2.74
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol (CID 70775672) is (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol is C[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol?
The InChIKey is GQKAYWIQVVHPTI-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13-11-20(8-7-17(13,2)21)12-15-10-18-16(19-15)9-14-5-3-4-6-14/h10,13-14,21H,3-9,11-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol?
(3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol has a molecular weight of 291.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3,4-dimethylpiperidin-4-ol is sourced from PubChem (CID 70775672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).