acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one

C39H47N3O4 — CID 167569074

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1CCC(=O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-12-33-28(18-30)16-27-17-29(19-34(27)40-33)35(42)20-25(14-15-38-31-10-11-32(41)21-31)23-4-6-24(7-5-23)26-8-13-36(43)39-22-26;1-2-3/h4-8,13,16-17,22,25,30-31,38H,9-12,14-15,18-21H2,1-3H3,(H,39,43);2H,1H3/t25-,30-,31?;/m0./s1
InChIKeyFQXDSWCZQQMNJZ-GGARQGIRSA-N
MW621.82 g/mol
LogP6.58
Rot. Bonds9

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one

acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167569074) has the molecular formula C39H47N3O4 and a molecular weight of 621.82 g/mol. Its IUPAC name is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167569074
Molecular FormulaC39H47N3O4
Molecular Weight621.82 g/mol
Exact Mass621.36
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1CCC(=O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-12-33-28(18-30)16-27-17-29(19-34(27)40-33)35(42)20-25(14-15-38-31-10-11-32(41)21-31)23-4-6-24(7-5-23)26-8-13-36(43)39-22-26;1-2-3/h4-8,13,16-17,22,25,30-31,38H,9-12,14-15,18-21H2,1-3H3,(H,39,43);2H,1H3/t25-,30-,31?;/m0./s1
InChIKeyFQXDSWCZQQMNJZ-GGARQGIRSA-N
XLogP6.58
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one?
The IUPAC name of acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167569074) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1CCC(=O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O.
What is the InChIKey of acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is FQXDSWCZQQMNJZ-GGARQGIRSA-N. The full InChI is InChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-12-33-28(18-30)16-27-17-29(19-34(27)40-33)35(42)20-25(14-15-38-31-10-11-32(41)21-31)23-4-6-24(7-5-23)26-8-13-36(43)39-22-26;1-2-3/h4-8,13,16-17,22,25,30-31,38H,9-12,14-15,18-21H2,1-3H3,(H,39,43);2H,1H3/t25-,30-,31?;/m0./s1.
What are the key properties of acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one?
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 621.82 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167569074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).