methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate

C25H32N4O3 — CID 126462568

IUPACmethyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cccnc3)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-25(31)23-5-3-13-29(23)24(30)16-19-6-8-22(9-7-19)28-14-10-21(11-15-28)27-18-20-4-2-12-26-17-20/h2,4,6-9,12,17,21,23,27H,3,5,10-11,13-16,18H2,1H3/t23-/m0/s1
InChIKeyOXJJLOPBIHCWRH-QHCPKHFHSA-N
MW436.56 g/mol
LogP2.55
Rot. Bonds7

About methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 126462568) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID126462568
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Namemethyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cccnc3)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-25(31)23-5-3-13-29(23)24(30)16-19-6-8-22(9-7-19)28-14-10-21(11-15-28)27-18-20-4-2-12-26-17-20/h2,4,6-9,12,17,21,23,27H,3,5,10-11,13-16,18H2,1H3/t23-/m0/s1
InChIKeyOXJJLOPBIHCWRH-QHCPKHFHSA-N
XLogP2.55
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 63590867
2-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 126467509
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
CID 42432452
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl (3R,6S)-6-methyl-1-(2-pyridin-3-ylacetyl)piperidine-3-carboxylate
CID 169210710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate (CID 126462568) is methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cccnc3)CC2)cc1.
What is the InChIKey of methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is OXJJLOPBIHCWRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-32-25(31)23-5-3-13-29(23)24(30)16-19-6-8-22(9-7-19)28-14-10-21(11-15-28)27-18-20-4-2-12-26-17-20/h2,4,6-9,12,17,21,23,27H,3,5,10-11,13-16,18H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126462568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).