3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide

C25H30N6O2 — CID 86726876

IUPAC3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide
SMILESCCc1ccc2cc(N)c(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CC[C@@H]4O)nc2c1
InChIInChI=1S/C25H30N6O2/c1-2-14-5-6-15-11-18(27)23(29-19(15)10-14)25(33)30-20-12-28-22-17(7-8-21(22)32)24(20)31-9-3-4-16(26)13-31/h5-6,10-12,16,21,32H,2-4,7-9,13,26-27H2,1H3,(H,30,33)/t16-,21-/m0/s1
InChIKeyQQULFRBGXNZCES-KKSFZXQISA-N
MW446.56 g/mol
LogP2.93
Rot. Bonds4

About 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide

3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide (PubChem CID 86726876) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide
PubChem CID86726876
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide
SMILESCCc1ccc2cc(N)c(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CC[C@@H]4O)nc2c1
InChIInChI=1S/C25H30N6O2/c1-2-14-5-6-15-11-18(27)23(29-19(15)10-14)25(33)30-20-12-28-22-17(7-8-21(22)32)24(20)31-9-3-4-16(26)13-31/h5-6,10-12,16,21,32H,2-4,7-9,13,26-27H2,1H3,(H,30,33)/t16-,21-/m0/s1
InChIKeyQQULFRBGXNZCES-KKSFZXQISA-N
XLogP2.93
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide (CID 86726876) is 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide is CCc1ccc2cc(N)c(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CC[C@@H]4O)nc2c1.
What is the InChIKey of 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide?
The InChIKey is QQULFRBGXNZCES-KKSFZXQISA-N. The full InChI is InChI=1S/C25H30N6O2/c1-2-14-5-6-15-11-18(27)23(29-19(15)10-14)25(33)30-20-12-28-22-17(7-8-21(22)32)24(20)31-9-3-4-16(26)13-31/h5-6,10-12,16,21,32H,2-4,7-9,13,26-27H2,1H3,(H,30,33)/t16-,21-/m0/s1.
What are the key properties of 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide?
3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(7S)-4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-7-ethylquinoline-2-carboxamide is sourced from PubChem (CID 86726876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).