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

C38H48N3O4+ — CID 167606688

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxypyrrolidin-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+]1CCC(O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O3.C2H4O/c1-36(2,3)30-9-10-32-28(18-30)16-27-17-29(19-33(27)38-32)34(41)20-25(12-14-39-15-13-31(40)22-39)23-4-6-24(7-5-23)26-8-11-35(42)37-21-26;1-2-3/h4-8,11,16-17,21,25,30-31,40H,9-10,12-15,18-20,22H2,1-3H3,(H,37,42);2H,1H3/p+1/t25-,30-,31?;/m0./s1
InChIKeyKMDLTCZKDWNMEH-GGARQGIRSA-O
MW610.82 g/mol
LogP4.52
Rot. Bonds8

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167606688) has the molecular formula C38H48N3O4+ and a molecular weight of 610.82 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-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167606688
Molecular FormulaC38H48N3O4+
Molecular Weight610.82 g/mol
Exact Mass610.36
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxypyrrolidin-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+]1CCC(O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O3.C2H4O/c1-36(2,3)30-9-10-32-28(18-30)16-27-17-29(19-33(27)38-32)34(41)20-25(12-14-39-15-13-31(40)22-39)23-4-6-24(7-5-23)26-8-11-35(42)37-21-26;1-2-3/h4-8,11,16-17,21,25,30-31,40H,9-10,12-15,18-20,22H2,1-3H3,(H,37,42);2H,1H3/p+1/t25-,30-,31?;/m0./s1
InChIKeyKMDLTCZKDWNMEH-GGARQGIRSA-O
XLogP4.52
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167606688) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-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+]1CCC(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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is KMDLTCZKDWNMEH-GGARQGIRSA-O. The full InChI is InChI=1S/C36H43N3O3.C2H4O/c1-36(2,3)30-9-10-32-28(18-30)16-27-17-29(19-33(27)38-32)34(41)20-25(12-14-39-15-13-31(40)22-39)23-4-6-24(7-5-23)26-8-11-35(42)37-21-26;1-2-3/h4-8,11,16-17,21,25,30-31,40H,9-10,12-15,18-20,22H2,1-3H3,(H,37,42);2H,1H3/p+1/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]-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 610.82 g/mol, XLogP of 4.52, 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-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167606688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).