(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C18H26N4O3 — CID 56702131

IUPAC(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C18H26N4O3/c1-10(2)20-17(24)15-8-12(19)9-22(15)18(25)13-7-11-5-3-4-6-14(11)21-16(13)23/h7,10,12,15H,3-6,8-9,19H2,1-2H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyIXIDJAOBAKAHPU-WFASDCNBSA-N
MW346.43 g/mol
LogP0.32
Rot. Bonds3

About (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56702131) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56702131
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C18H26N4O3/c1-10(2)20-17(24)15-8-12(19)9-22(15)18(25)13-7-11-5-3-4-6-14(11)21-16(13)23/h7,10,12,15H,3-6,8-9,19H2,1-2H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyIXIDJAOBAKAHPU-WFASDCNBSA-N
XLogP0.32
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56702131) is (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is IXIDJAOBAKAHPU-WFASDCNBSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-10(2)20-17(24)15-8-12(19)9-22(15)18(25)13-7-11-5-3-4-6-14(11)21-16(13)23/h7,10,12,15H,3-6,8-9,19H2,1-2H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).