acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one

C40H52N3O4+ — CID 167557785

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC1(O)CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.CC=O
InChIInChI=1S/C38H47N3O3.C2H4O/c1-37(2,3)32-10-11-33-30(21-32)19-29-20-31(22-34(29)40-33)35(42)23-27(13-16-41-17-14-38(4,44)15-18-41)25-5-7-26(8-6-25)28-9-12-36(43)39-24-28;1-2-3/h5-9,12,19-20,24,27,32,44H,10-11,13-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyDFWQCGPDKRNCBM-FHOPPDQQSA-O
MW638.87 g/mol
LogP5.30
Rot. Bonds8

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167557785) has the molecular formula C40H52N3O4+ and a molecular weight of 638.87 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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167557785
Molecular FormulaC40H52N3O4+
Molecular Weight638.87 g/mol
Exact Mass638.40
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC1(O)CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.CC=O
InChIInChI=1S/C38H47N3O3.C2H4O/c1-37(2,3)32-10-11-33-30(21-32)19-29-20-31(22-34(29)40-33)35(42)23-27(13-16-41-17-14-38(4,44)15-18-41)25-5-7-26(8-6-25)28-9-12-36(43)39-24-28;1-2-3/h5-9,12,19-20,24,27,32,44H,10-11,13-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyDFWQCGPDKRNCBM-FHOPPDQQSA-O
XLogP5.30
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167557785) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is CC1(O)CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is DFWQCGPDKRNCBM-FHOPPDQQSA-O. The full InChI is InChI=1S/C38H47N3O3.C2H4O/c1-37(2,3)32-10-11-33-30(21-32)19-29-20-31(22-34(29)40-33)35(42)23-27(13-16-41-17-14-38(4,44)15-18-41)25-5-7-26(8-6-25)28-9-12-36(43)39-24-28;1-2-3/h5-9,12,19-20,24,27,32,44H,10-11,13-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 638.87 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).