N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C44H55N5O6 — CID 162260687

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESC.COC(=O)C1CCc2ccccc2N1.O=C(N[C@H](CN1CC[C@H](O)C1)c1ccccc1)C1CCc2ccccc2N1.O=C(O)C1CCc2ccccc2N1
InChIInChI=1S/C22H27N3O2.C11H13NO2.C10H11NO2.CH4/c26-18-12-13-25(14-18)15-21(16-6-2-1-3-7-16)24-22(27)20-11-10-17-8-4-5-9-19(17)23-20;1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,18,20-21,23,26H,10-15H2,(H,24,27);2-5,10,12H,6-7H2,1H3;1-4,9,11H,5-6H2,(H,12,13);1H4/t18-,20?,21+;;;/m0.../s1
InChIKeyZZFASMWVAKBPKH-BSPJQHHHSA-N
MW749.95 g/mol
LogP6.06
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 162260687) has the molecular formula C44H55N5O6 and a molecular weight of 749.95 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID162260687
Molecular FormulaC44H55N5O6
Molecular Weight749.95 g/mol
Exact Mass749.42
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESC.COC(=O)C1CCc2ccccc2N1.O=C(N[C@H](CN1CC[C@H](O)C1)c1ccccc1)C1CCc2ccccc2N1.O=C(O)C1CCc2ccccc2N1
InChIInChI=1S/C22H27N3O2.C11H13NO2.C10H11NO2.CH4/c26-18-12-13-25(14-18)15-21(16-6-2-1-3-7-16)24-22(27)20-11-10-17-8-4-5-9-19(17)23-20;1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,18,20-21,23,26H,10-15H2,(H,24,27);2-5,10,12H,6-7H2,1H3;1-4,9,11H,5-6H2,(H,12,13);1H4/t18-,20?,21+;;;/m0.../s1
InChIKeyZZFASMWVAKBPKH-BSPJQHHHSA-N
XLogP6.06
TPSA152.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
CID 70341809
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
argon;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158312958
N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 63926506
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
N-pentan-3-yl-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 24705995
3-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 24690464
(3-hydroxypiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-2-yl)methanone
CID 61435167
(3-methoxypyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinolin-2-yl)methanone
CID 103533859
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
2,2-bis(4-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
CID 57016241
N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
CID 57290515

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 162260687) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid is C.COC(=O)C1CCc2ccccc2N1.O=C(N[C@H](CN1CC[C@H](O)C1)c1ccccc1)C1CCc2ccccc2N1.O=C(O)C1CCc2ccccc2N1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is ZZFASMWVAKBPKH-BSPJQHHHSA-N. The full InChI is InChI=1S/C22H27N3O2.C11H13NO2.C10H11NO2.CH4/c26-18-12-13-25(14-18)15-21(16-6-2-1-3-7-16)24-22(27)20-11-10-17-8-4-5-9-19(17)23-20;1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,18,20-21,23,26H,10-15H2,(H,24,27);2-5,10,12H,6-7H2,1H3;1-4,9,11H,5-6H2,(H,12,13);1H4/t18-,20?,21+;;;/m0.../s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 749.95 g/mol, XLogP of 6.06, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 162260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).