N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide

C26H28N4O4 — CID 155387715

IUPACN-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1
InChIKeyIDGCNZPXOHCQRJ-SBUREZEXSA-N
MW460.53 g/mol
LogP2.84
Rot. Bonds7

About N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide

N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide (PubChem CID 155387715) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
PubChem CID155387715
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1
InChIKeyIDGCNZPXOHCQRJ-SBUREZEXSA-N
XLogP2.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013811
N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013954
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
CID 15949234
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
1-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 86922947
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 56547066
(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 162739427
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide (CID 155387715) is N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide is COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The InChIKey is IDGCNZPXOHCQRJ-SBUREZEXSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide is sourced from PubChem (CID 155387715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).