cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H42N4O — CID 505873

IUPACcyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC=CCN(c1cccnc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H42N4O/c1-2-18-35(29-14-9-17-32-21-29)28-15-19-33(20-16-28)22-27-23-34(31(36)26-12-7-4-8-13-26)24-30(27)25-10-5-3-6-11-25/h2-3,5-6,9-11,14,17,21,26-28,30H,1,4,7-8,12-13,15-16,18-20,22-24H2/t27-,30+/m0/s1
InChIKeyYTDFWQAHEGHFQA-BHBYDHKZSA-N
MW486.70 g/mol
LogP5.36
Rot. Bonds8

About cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 505873) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID505873
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Namecyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC=CCN(c1cccnc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H42N4O/c1-2-18-35(29-14-9-17-32-21-29)28-15-19-33(20-16-28)22-27-23-34(31(36)26-12-7-4-8-13-26)24-30(27)25-10-5-3-6-11-25/h2-3,5-6,9-11,14,17,21,26-28,30H,1,4,7-8,12-13,15-16,18-20,22-24H2/t27-,30+/m0/s1
InChIKeyYTDFWQAHEGHFQA-BHBYDHKZSA-N
XLogP5.36
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 505873) is cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is C=CCN(c1cccnc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YTDFWQAHEGHFQA-BHBYDHKZSA-N. The full InChI is InChI=1S/C31H42N4O/c1-2-18-35(29-14-9-17-32-21-29)28-15-19-33(20-16-28)22-27-23-34(31(36)26-12-7-4-8-13-26)24-30(27)25-10-5-3-6-11-25/h2-3,5-6,9-11,14,17,21,26-28,30H,1,4,7-8,12-13,15-16,18-20,22-24H2/t27-,30+/m0/s1.
What are the key properties of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 486.70 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 505873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).