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

C30H41N5O — CID 505875

IUPACcyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC=CCN(c1ncccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C30H41N5O/c1-2-18-35(30-31-16-9-17-32-30)27-14-19-33(20-15-27)21-26-22-34(29(36)25-12-7-4-8-13-25)23-28(26)24-10-5-3-6-11-24/h2-3,5-6,9-11,16-17,25-28H,1,4,7-8,12-15,18-23H2/t26-,28+/m0/s1
InChIKeyPDHAEKCRTLZPTQ-XTEPFMGCSA-N
MW487.69 g/mol
LogP4.76
Rot. Bonds8

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

cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 505875) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID505875
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC Namecyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC=CCN(c1ncccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C30H41N5O/c1-2-18-35(30-31-16-9-17-32-30)27-14-19-33(20-15-27)21-26-22-34(29(36)25-12-7-4-8-13-25)23-28(26)24-10-5-3-6-11-24/h2-3,5-6,9-11,16-17,25-28H,1,4,7-8,12-15,18-23H2/t26-,28+/m0/s1
InChIKeyPDHAEKCRTLZPTQ-XTEPFMGCSA-N
XLogP4.76
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 42609700
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
CID 44237041
N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9854449
N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9933918
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxamide
CID 44433792
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
N'-(2-phenylacetyl)-1-pyrimidin-2-ylpiperidine-4-carbohydrazide
CID 3223137
2-fluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609657

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 505875) is cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is C=CCN(c1ncccn1)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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is PDHAEKCRTLZPTQ-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H41N5O/c1-2-18-35(30-31-16-9-17-32-30)27-14-19-33(20-15-27)21-26-22-34(29(36)25-12-7-4-8-13-25)23-28(26)24-10-5-3-6-11-24/h2-3,5-6,9-11,16-17,25-28H,1,4,7-8,12-15,18-23H2/t26-,28+/m0/s1.
What are the key properties of cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 487.69 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-enyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 505875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).