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

C38H48N3O5+ — CID 167546282

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1C[C@@H](O)[C@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/p+1/t24-,29-,33+,34+;/m0./s1
InChIKeyBVHRJEQUTPAAAQ-BEBOPEEFSA-O
MW626.82 g/mol
LogP3.49
Rot. Bonds8

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167546282) has the molecular formula C38H48N3O5+ and a molecular weight of 626.82 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]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167546282
Molecular FormulaC38H48N3O5+
Molecular Weight626.82 g/mol
Exact Mass626.36
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1C[C@@H](O)[C@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/p+1/t24-,29-,33+,34+;/m0./s1
InChIKeyBVHRJEQUTPAAAQ-BEBOPEEFSA-O
XLogP3.49
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.82
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one with MolForge

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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]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167546282) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1C[C@@H](O)[C@H](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]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is BVHRJEQUTPAAAQ-BEBOPEEFSA-O. The full InChI is InChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/p+1/t24-,29-,33+,34+;/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-[(3R,4R)-3,4-dihydroxypyrrolidin-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 626.82 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 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]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167546282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).