cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone

C32H44N4O — CID 505870

IUPACcyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ccccn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H44N4O/c37-32(27-11-5-2-6-12-27)35-23-28(30(24-35)26-9-3-1-4-10-26)22-34-19-16-29(17-20-34)36(21-25-14-15-25)31-13-7-8-18-33-31/h1,3-4,7-10,13,18,25,27-30H,2,5-6,11-12,14-17,19-24H2/t28-,30+/m0/s1
InChIKeyDBYLVFWCKXCJGF-MFMCTBQISA-N
MW500.73 g/mol
LogP5.58
Rot. Bonds8

About cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone

cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 505870) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
PubChem CID505870
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Namecyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ccccn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H44N4O/c37-32(27-11-5-2-6-12-27)35-23-28(30(24-35)26-9-3-1-4-10-26)22-34-19-16-29(17-20-34)36(21-25-14-15-25)31-13-7-8-18-33-31/h1,3-4,7-10,13,18,25,27-30H,2,5-6,11-12,14-17,19-24H2/t28-,30+/m0/s1
InChIKeyDBYLVFWCKXCJGF-MFMCTBQISA-N
XLogP5.58
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 46062658
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58982006
(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
CID 59959093
2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
CID 18374654
2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368147
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150
8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162335236
methyl N-[1-[(3R,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate
CID 102020330
3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 92991594

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone (CID 505870) is cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone is O=C(C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ccccn3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is DBYLVFWCKXCJGF-MFMCTBQISA-N. The full InChI is InChI=1S/C32H44N4O/c37-32(27-11-5-2-6-12-27)35-23-28(30(24-35)26-9-3-1-4-10-26)22-34-19-16-29(17-20-34)36(21-25-14-15-25)31-13-7-8-18-33-31/h1,3-4,7-10,13,18,25,27-30H,2,5-6,11-12,14-17,19-24H2/t28-,30+/m0/s1.
What are the key properties of cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone?
cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 500.73 g/mol, XLogP of 5.58, 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-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).