(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide

C18H26N4O3 — CID 56721747

IUPAC(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H26N4O3/c1-3-21(4-2)18(25)15-9-12(19)10-22(15)17(24)13-8-11-6-5-7-14(11)20-16(13)23/h8,12,15H,3-7,9-10,19H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyBTSJIFVAFUVWFU-WFASDCNBSA-N
MW346.43 g/mol
LogP0.27
Rot. Bonds4

About (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 56721747) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID56721747
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H26N4O3/c1-3-21(4-2)18(25)15-9-12(19)10-22(15)17(24)13-8-11-6-5-7-14(11)20-16(13)23/h8,12,15H,3-7,9-10,19H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyBTSJIFVAFUVWFU-WFASDCNBSA-N
XLogP0.27
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide (CID 56721747) is (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc2c([nH]c1=O)CCC2.
What is the InChIKey of (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BTSJIFVAFUVWFU-WFASDCNBSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-21(4-2)18(25)15-9-12(19)10-22(15)17(24)13-8-11-6-5-7-14(11)20-16(13)23/h8,12,15H,3-7,9-10,19H2,1-2H3,(H,20,23)/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N,N-diethyl-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56721747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).