N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide

C28H36N6O2 — CID 164543637

IUPACN-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide
SMILESCN[C@H]1CCN(Cc2cc(NC(=O)N3CCC(Oc4ccccc4)CC3)cc(-n3cnc(C)c3)c2)C1
InChIInChI=1S/C28H36N6O2/c1-21-17-34(20-30-21)25-15-22(18-32-11-8-23(19-32)29-2)14-24(16-25)31-28(35)33-12-9-27(10-13-33)36-26-6-4-3-5-7-26/h3-7,14-17,20,23,27,29H,8-13,18-19H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyJZCZUUPBDXASRY-QHCPKHFHSA-N
MW488.64 g/mol
LogP4.05
Rot. Bonds7

About N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide

N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide (PubChem CID 164543637) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide
PubChem CID164543637
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide
SMILESCN[C@H]1CCN(Cc2cc(NC(=O)N3CCC(Oc4ccccc4)CC3)cc(-n3cnc(C)c3)c2)C1
InChIInChI=1S/C28H36N6O2/c1-21-17-34(20-30-21)25-15-22(18-32-11-8-23(19-32)29-2)14-24(16-25)31-28(35)33-12-9-27(10-13-33)36-26-6-4-3-5-7-26/h3-7,14-17,20,23,27,29H,8-13,18-19H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyJZCZUUPBDXASRY-QHCPKHFHSA-N
XLogP4.05
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide
CID 171433789
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
CID 164543467
N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
CID 164543112
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-6-phenylpyridine-3-carboxamide
CID 164543526
N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
CID 142426865
4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide
CID 163907677
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-cyclohexylpyridine-2-carboxamide
CID 164543582
tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543648
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
N-[5-(benzylcarbamoyl)-1H-pyrazol-3-yl]-4-phenoxypiperidine-1-carboxamide
CID 145485958
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-phenylmethoxypiperidine-1-carboxamide
CID 86902398
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;methane
CID 163754214

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide?
The IUPAC name of N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide (CID 164543637) is N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide is CN[C@H]1CCN(Cc2cc(NC(=O)N3CCC(Oc4ccccc4)CC3)cc(-n3cnc(C)c3)c2)C1.
What is the InChIKey of N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide?
The InChIKey is JZCZUUPBDXASRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-21-17-34(20-30-21)25-15-22(18-32-11-8-23(19-32)29-2)14-24(16-25)31-28(35)33-12-9-27(10-13-33)36-26-6-4-3-5-7-26/h3-7,14-17,20,23,27,29H,8-13,18-19H2,1-2H3,(H,31,35)/t23-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide?
N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypiperidine-1-carboxamide is sourced from PubChem (CID 164543637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).