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

C37H46N3O4+ — CID 167543864

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxyazetidin-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+]1CC(O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C35H41N3O3.C2H4O/c1-35(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)37-31)33(40)18-24(12-13-38-20-30(39)21-38)22-4-6-23(7-5-22)25-8-11-34(41)36-19-25;1-2-3/h4-8,11,14-15,19,24,29-30,39H,9-10,12-13,16-18,20-21H2,1-3H3,(H,36,41);2H,1H3/p+1/t24-,29-;/m0./s1
InChIKeyBNQWZGXHMIKYJZ-KNGWRVQOSA-O
MW596.79 g/mol
LogP4.13
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-hydroxyazetidin-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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167543864) has the molecular formula C37H46N3O4+ and a molecular weight of 596.79 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-hydroxyazetidin-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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167543864
Molecular FormulaC37H46N3O4+
Molecular Weight596.79 g/mol
Exact Mass596.35
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxyazetidin-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+]1CC(O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C35H41N3O3.C2H4O/c1-35(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)37-31)33(40)18-24(12-13-38-20-30(39)21-38)22-4-6-23(7-5-22)25-8-11-34(41)36-19-25;1-2-3/h4-8,11,14-15,19,24,29-30,39H,9-10,12-13,16-18,20-21H2,1-3H3,(H,36,41);2H,1H3/p+1/t24-,29-;/m0./s1
InChIKeyBNQWZGXHMIKYJZ-KNGWRVQOSA-O
XLogP4.13
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 54.13
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-hydroxyazetidin-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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167543864) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-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+]1CC(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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is BNQWZGXHMIKYJZ-KNGWRVQOSA-O. The full InChI is InChI=1S/C35H41N3O3.C2H4O/c1-35(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)37-31)33(40)18-24(12-13-38-20-30(39)21-38)22-4-6-23(7-5-22)25-8-11-34(41)36-19-25;1-2-3/h4-8,11,14-15,19,24,29-30,39H,9-10,12-13,16-18,20-21H2,1-3H3,(H,36,41);2H,1H3/p+1/t24-,29-;/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-hydroxyazetidin-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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 596.79 g/mol, XLogP of 4.13, 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-hydroxyazetidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167543864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).