N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

C34H41N5O5 — CID 152748891

IUPACN-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)C3CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIInChI=1S/C34H41N5O5/c40-32(25-5-3-18-39(23-25)33(41)31-8-4-20-43-31)35-21-24-17-19-38(22-24)28-13-9-26(10-14-28)36-34(42)37-27-11-15-30(16-12-27)44-29-6-1-2-7-29/h4,8-16,20,24-25,29H,1-3,5-7,17-19,21-23H2,(H,35,40)(H2,36,37,42)
InChIKeyAGZUVGBCNIZUIG-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.74
Rot. Bonds9

About N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (PubChem CID 152748891) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
PubChem CID152748891
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC NameN-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)C3CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIInChI=1S/C34H41N5O5/c40-32(25-5-3-18-39(23-25)33(41)31-8-4-20-43-31)35-21-24-17-19-38(22-24)28-13-9-26(10-14-28)36-34(42)37-27-11-15-30(16-12-27)44-29-6-1-2-7-29/h4,8-16,20,24-25,29H,1-3,5-7,17-19,21-23H2,(H,35,40)(H2,36,37,42)
InChIKeyAGZUVGBCNIZUIG-UHFFFAOYSA-N
XLogP5.74
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(furan-2-carbonyl)-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 34750702
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 110640542
furan-2-yl-(3-phenoxypiperidin-1-yl)methanone
CID 110605371
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
1-(4-fluorobenzoyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 46403336
(3S)-N-(3-ethoxypropyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 32623768
1-(furan-2-carbonyl)-N-phenylmethoxypiperidine-3-carboxamide
CID 47019403
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 152780094
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (CID 152748891) is N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is O=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)C3CCCN(C(=O)c4ccco4)C3)C2)cc1.
What is the InChIKey of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is AGZUVGBCNIZUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c40-32(25-5-3-18-39(23-25)33(41)31-8-4-20-43-31)35-21-24-17-19-38(22-24)28-13-9-26(10-14-28)36-34(42)37-27-11-15-30(16-12-27)44-29-6-1-2-7-29/h4,8-16,20,24-25,29H,1-3,5-7,17-19,21-23H2,(H,35,40)(H2,36,37,42).
What are the key properties of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 152748891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).