(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C22H31N5O — CID 129264715

IUPAC(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(C2CCNCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C22H31N5O/c1-15(28)21(19-4-2-3-5-19)20(22-24-26-27-25-22)14-16-6-8-17(9-7-16)18-10-12-23-13-11-18/h6-9,18-21,23,28H,1-5,10-14H2,(H,24,25,26,27)/t20-,21-/m0/s1
InChIKeyWORCWFMXMHDVPD-SFTDATJTSA-N
MW381.52 g/mol
LogP3.87
Rot. Bonds7

About (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264715) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264715
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(C2CCNCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C22H31N5O/c1-15(28)21(19-4-2-3-5-19)20(22-24-26-27-25-22)14-16-6-8-17(9-7-16)18-10-12-23-13-11-18/h6-9,18-21,23,28H,1-5,10-14H2,(H,24,25,26,27)/t20-,21-/m0/s1
InChIKeyWORCWFMXMHDVPD-SFTDATJTSA-N
XLogP3.87
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264715) is (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(C2CCNCC2)cc1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is WORCWFMXMHDVPD-SFTDATJTSA-N. The full InChI is InChI=1S/C22H31N5O/c1-15(28)21(19-4-2-3-5-19)20(22-24-26-27-25-22)14-16-6-8-17(9-7-16)18-10-12-23-13-11-18/h6-9,18-21,23,28H,1-5,10-14H2,(H,24,25,26,27)/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 381.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-cyclopentyl-5-(4-piperidin-4-ylphenyl)-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).