N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide

C38H49N3O4 — CID 130372694

IUPACN-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2cc(C(=O)NCCCC3CCCC(=O)CC3)ccc2CC2CCN(c3ccccc3C)CC2)co1
InChIInChI=1S/C38H49N3O4/c1-3-8-34-24-32(26-45-34)38(44)40-35-25-31(37(43)39-20-7-11-28-10-6-12-33(42)17-14-28)16-15-30(35)23-29-18-21-41(22-19-29)36-13-5-4-9-27(36)2/h4-5,9,13,15-16,24-26,28-29H,3,6-8,10-12,14,17-23H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyPKSWISBACKQAPL-UHFFFAOYSA-N
MW611.83 g/mol
LogP7.91
Rot. Bonds12

About N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide

N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide (PubChem CID 130372694) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide
PubChem CID130372694
Molecular FormulaC38H49N3O4
Molecular Weight611.83 g/mol
Exact Mass611.37
IUPAC NameN-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2cc(C(=O)NCCCC3CCCC(=O)CC3)ccc2CC2CCN(c3ccccc3C)CC2)co1
InChIInChI=1S/C38H49N3O4/c1-3-8-34-24-32(26-45-34)38(44)40-35-25-31(37(43)39-20-7-11-28-10-6-12-33(42)17-14-28)16-15-30(35)23-29-18-21-41(22-19-29)36-13-5-4-9-27(36)2/h4-5,9,13,15-16,24-26,28-29H,3,6-8,10-12,14,17-23H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyPKSWISBACKQAPL-UHFFFAOYSA-N
XLogP7.91
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide
CID 130372872
2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 123486719
5-ethyl-N-[2-[1-(2-methylphenyl)piperidin-4-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 144513818
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 71224768
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide
CID 71234088
N-[5-[3-(cyclohexylmethylcarbamoylamino)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71234414
2-methyl-N-[5-[3-(3-methyl-2-oxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234558
3-[(2-fluorobenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 130372829
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
CID 71234139
2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 71234074
N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
CID 130372728

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide?
The IUPAC name of N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide (CID 130372694) is N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide.
What is the SMILES notation for N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide?
The canonical SMILES for N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide is CCCc1cc(C(=O)Nc2cc(C(=O)NCCCC3CCCC(=O)CC3)ccc2CC2CCN(c3ccccc3C)CC2)co1.
What is the InChIKey of N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide?
The InChIKey is PKSWISBACKQAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-3-8-34-24-32(26-45-34)38(44)40-35-25-31(37(43)39-20-7-11-28-10-6-12-33(42)17-14-28)16-15-30(35)23-29-18-21-41(22-19-29)36-13-5-4-9-27(36)2/h4-5,9,13,15-16,24-26,28-29H,3,6-8,10-12,14,17-23H2,1-2H3,(H,39,43)(H,40,44).
What are the key properties of N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide?
N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide has a molecular weight of 611.83 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide is sourced from PubChem (CID 130372694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).