N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide

C30H35N3O3 — CID 42368696

IUPACN-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
SMILESCOc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1
InChIInChI=1S/C30H35N3O3/c1-36-26-12-13-29(34)24(20-26)21-32-17-14-23(15-18-32)28(19-22-7-3-2-4-8-22)33(25-10-11-25)30(35)27-9-5-6-16-31-27/h2-9,12-13,16,20,23,25,28,34H,10-11,14-15,17-19,21H2,1H3/t28-/m1/s1
InChIKeyPINUEAPBGNSMBG-MUUNZHRXSA-N
MW485.63 g/mol
LogP4.92
Rot. Bonds9

About N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide

N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide (PubChem CID 42368696) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
PubChem CID42368696
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
SMILESCOc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1
InChIInChI=1S/C30H35N3O3/c1-36-26-12-13-29(34)24(20-26)21-32-17-14-23(15-18-32)28(19-22-7-3-2-4-8-22)33(25-10-11-25)30(35)27-9-5-6-16-31-27/h2-9,12-13,16,20,23,25,28,34H,10-11,14-15,17-19,21H2,1H3/t28-/m1/s1
InChIKeyPINUEAPBGNSMBG-MUUNZHRXSA-N
XLogP4.92
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 42236931
N-cyclopropyl-N-[1-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45212340
N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2-dimethylpropanamide
CID 42236999
N-cyclopropyl-N-[1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45178137
N-cyclopropyl-N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 26278508
N-cyclopropyl-N-[(1S)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 26278510
N-cyclopropyl-N-[1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45205570
N-cyclopropyl-N-[1-[1-(3-hydroxybutyl)piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 126466625
N-cyclopropyl-N-[(1S)-2-phenyl-1-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 42424717
N-cyclopropyl-N-[(1R)-1-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 26318281
N-cyclopropyl-N-[1-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45249087
N-[(1R)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 42378840

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide (CID 42368696) is N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide is COc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide?
The InChIKey is PINUEAPBGNSMBG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-36-26-12-13-29(34)24(20-26)21-32-17-14-23(15-18-32)28(19-22-7-3-2-4-8-22)33(25-10-11-25)30(35)27-9-5-6-16-31-27/h2-9,12-13,16,20,23,25,28,34H,10-11,14-15,17-19,21H2,1H3/t28-/m1/s1.
What are the key properties of N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide?
N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 42368696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).