cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C29H40N4O — CID 505867

IUPACcyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C29H40N4O/c1-2-17-33(28-13-6-7-16-30-28)26-14-18-31(19-15-26)20-25-21-32(29(34)24-11-8-12-24)22-27(25)23-9-4-3-5-10-23/h3-7,9-10,13,16,24-27H,2,8,11-12,14-15,17-22H2,1H3/t25-,27+/m0/s1
InChIKeyOAXSOMBRDKAEHG-AHKZPQOWSA-N
MW460.67 g/mol
LogP4.80
Rot. Bonds8

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

cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 505867) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID505867
Molecular FormulaC29H40N4O
Molecular Weight460.67 g/mol
Exact Mass460.32
IUPAC Namecyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C29H40N4O/c1-2-17-33(28-13-6-7-16-30-28)26-14-18-31(19-15-26)20-25-21-32(29(34)24-11-8-12-24)22-27(25)23-9-4-3-5-10-23/h3-7,9-10,13,16,24-27H,2,8,11-12,14-15,17-22H2,1H3/t25-,27+/m0/s1
InChIKeyOAXSOMBRDKAEHG-AHKZPQOWSA-N
XLogP4.80
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 505867) is cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is OAXSOMBRDKAEHG-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H40N4O/c1-2-17-33(28-13-6-7-16-30-28)26-14-18-31(19-15-26)20-25-21-32(29(34)24-11-8-12-24)22-27(25)23-9-4-3-5-10-23/h3-7,9-10,13,16,24-27H,2,8,11-12,14-15,17-22H2,1H3/t25-,27+/m0/s1.
What are the key properties of cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 460.67 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 505867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).