(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide

C26H32N4O3 — CID 177173980

IUPAC(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(c2cc(-c3ccc(OCCNC)cc3)nc3cc(OC)ccc23)C1
InChIInChI=1S/C26H32N4O3/c1-4-28-26(31)19-11-13-30(17-19)25-16-23(29-24-15-21(32-3)9-10-22(24)25)18-5-7-20(8-6-18)33-14-12-27-2/h5-10,15-16,19,27H,4,11-14,17H2,1-3H3,(H,28,31)/t19-/m0/s1
InChIKeyMZPSLLBZXXQDEF-IBGZPJMESA-N
MW448.57 g/mol
LogP3.47
Rot. Bonds9

About (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide

(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 177173980) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
PubChem CID177173980
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(c2cc(-c3ccc(OCCNC)cc3)nc3cc(OC)ccc23)C1
InChIInChI=1S/C26H32N4O3/c1-4-28-26(31)19-11-13-30(17-19)25-16-23(29-24-15-21(32-3)9-10-22(24)25)18-5-7-20(8-6-18)33-14-12-27-2/h5-10,15-16,19,27H,4,11-14,17H2,1-3H3,(H,28,31)/t19-/m0/s1
InChIKeyMZPSLLBZXXQDEF-IBGZPJMESA-N
XLogP3.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211
2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173813
2-[7-methoxy-2-[4-[3-(methylamino)propoxy]phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173741
[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
CID 177173042
1-[2-(dimethylamino)-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]-N,N-dimethylpyrrolidine-3-carboxamide;molecular hydrogen
CID 177172767
N-ethyl-1-(5-methoxypyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 134697949
2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173216
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 121071116
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide (CID 177173980) is (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide is CCNC(=O)[C@H]1CCN(c2cc(-c3ccc(OCCNC)cc3)nc3cc(OC)ccc23)C1.
What is the InChIKey of (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is MZPSLLBZXXQDEF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-28-26(31)19-11-13-30(17-19)25-16-23(29-24-15-21(32-3)9-10-22(24)25)18-5-7-20(8-6-18)33-14-12-27-2/h5-10,15-16,19,27H,4,11-14,17H2,1-3H3,(H,28,31)/t19-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide?
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 177173980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).