N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C28H30N4O6 — CID 164614014

IUPACN-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1
InChIKeyHPIBKLMNZIHAGI-QFIPXVFZSA-N
MW518.57 g/mol
LogP1.90
Rot. Bonds10

About N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 164614014) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID164614014
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1
InChIKeyHPIBKLMNZIHAGI-QFIPXVFZSA-N
XLogP1.90
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 164614014) is N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is HPIBKLMNZIHAGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164614014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).