(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C23H31N3O2 — CID 134710129

IUPAC(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(C3CCN(c4ccc5c(c4)CCC5)CC3)C[C@H]2O)on1
InChIInChI=1S/C23H31N3O2/c1-16-11-22(28-24-16)13-19-14-26(15-23(19)27)20-7-9-25(10-8-20)21-6-5-17-3-2-4-18(17)12-21/h5-6,11-12,19-20,23,27H,2-4,7-10,13-15H2,1H3/t19-,23-/m1/s1
InChIKeyKYCDNXNEUMEXBL-AUSIDOKSSA-N
MW381.52 g/mol
LogP2.98
Rot. Bonds4

About (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134710129) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134710129
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(C3CCN(c4ccc5c(c4)CCC5)CC3)C[C@H]2O)on1
InChIInChI=1S/C23H31N3O2/c1-16-11-22(28-24-16)13-19-14-26(15-23(19)27)20-7-9-25(10-8-20)21-6-5-17-3-2-4-18(17)12-21/h5-6,11-12,19-20,23,27H,2-4,7-10,13-15H2,1H3/t19-,23-/m1/s1
InChIKeyKYCDNXNEUMEXBL-AUSIDOKSSA-N
XLogP2.98
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

5-[[(3R,4R)-4-methoxy-1-piperidin-4-ylpyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 134698148
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135110745
3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135092454
2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 29257681
(3S,4R)-1-(5-chloro-2-pyridinyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134713756
[1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-3-yl]methanol
CID 64863294
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
1-(2,3-dihydroindol-1-yl)-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135113637
(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706131
3-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,2-oxazole
CID 53017358
(5S)-2-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 97118674

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134710129) is (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(C3CCN(c4ccc5c(c4)CCC5)CC3)C[C@H]2O)on1.
What is the InChIKey of (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KYCDNXNEUMEXBL-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16-11-22(28-24-16)13-19-14-26(15-23(19)27)20-7-9-25(10-8-20)21-6-5-17-3-2-4-18(17)12-21/h5-6,11-12,19-20,23,27H,2-4,7-10,13-15H2,1H3/t19-,23-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 381.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134710129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).