N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

C30H34N4O3 — CID 42213471

IUPACN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(Cc3cccn3-c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1
InChIInChI=1S/C30H34N4O3/c1-32(30(35)29-11-6-18-37-29)28(20-23-7-3-10-27(19-23)36-2)24-12-16-33(17-13-24)22-26-9-5-15-34(26)25-8-4-14-31-21-25/h3-11,14-15,18-19,21,24,28H,12-13,16-17,20,22H2,1-2H3/t28-/m1/s1
InChIKeyOBEURRDOGWTCRC-MUUNZHRXSA-N
MW498.63 g/mol
LogP5.07
Rot. Bonds9

About N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide (PubChem CID 42213471) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
PubChem CID42213471
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(Cc3cccn3-c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1
InChIInChI=1S/C30H34N4O3/c1-32(30(35)29-11-6-18-37-29)28(20-23-7-3-10-27(19-23)36-2)24-12-16-33(17-13-24)22-26-9-5-15-34(26)25-8-4-14-31-21-25/h3-11,14-15,18-19,21,24,28H,12-13,16-17,20,22H2,1-2H3/t28-/m1/s1
InChIKeyOBEURRDOGWTCRC-MUUNZHRXSA-N
XLogP5.07
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-(3-methoxyphenyl)-1-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26403696
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26348800
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 26348293
N-[2-(3-methoxyphenyl)-1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 118757312
N-[1-[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 45198411
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42441873
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797
N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
CID 45177058
N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 45189719
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 26281727
N-[(1R)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 42378840
N-[(1R)-1-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 42482993

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide (CID 42213471) is N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is COc1cccc(C[C@H](C2CCN(Cc3cccn3-c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1.
What is the InChIKey of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is OBEURRDOGWTCRC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-32(30(35)29-11-6-18-37-29)28(20-23-7-3-10-27(19-23)36-2)24-12-16-33(17-13-24)22-26-9-5-15-34(26)25-8-4-14-31-21-25/h3-11,14-15,18-19,21,24,28H,12-13,16-17,20,22H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42213471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).