acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one

C39H48N3O4+ — CID 167606388

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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+]1CC2CC1CO2)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-10-33-28(16-30)14-27-15-29(17-34(27)39-33)35(41)18-25(12-13-40-21-32-19-31(40)22-43-32)23-4-6-24(7-5-23)26-8-11-36(42)38-20-26;1-2-3/h4-8,11,14-15,20,25,30-32H,9-10,12-13,16-19,21-22H2,1-3H3,(H,38,42);2H,1H3/p+1/t25-,30-,31?,32?;/m0./s1
InChIKeyKLCRFKYJZKMHHF-SUANUVTGSA-O
MW622.83 g/mol
LogP4.92
Rot. Bonds8

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167606388) has the molecular formula C39H48N3O4+ and a molecular weight of 622.83 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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167606388
Molecular FormulaC39H48N3O4+
Molecular Weight622.83 g/mol
Exact Mass622.36
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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+]1CC2CC1CO2)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-10-33-28(16-30)14-27-15-29(17-34(27)39-33)35(41)18-25(12-13-40-21-32-19-31(40)22-43-32)23-4-6-24(7-5-23)26-8-11-36(42)38-20-26;1-2-3/h4-8,11,14-15,20,25,30-32H,9-10,12-13,16-19,21-22H2,1-3H3,(H,38,42);2H,1H3/p+1/t25-,30-,31?,32?;/m0./s1
InChIKeyKLCRFKYJZKMHHF-SUANUVTGSA-O
XLogP4.92
TPSA93.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.83
LogP ≤ 54.92
H-Bond Donors ≤ 52
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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167606388) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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+]1CC2CC1CO2)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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is KLCRFKYJZKMHHF-SUANUVTGSA-O. The full InChI is InChI=1S/C37H43N3O3.C2H4O/c1-37(2,3)30-9-10-33-28(16-30)14-27-15-29(17-34(27)39-33)35(41)18-25(12-13-40-21-32-19-31(40)22-43-32)23-4-6-24(7-5-23)26-8-11-36(42)38-20-26;1-2-3/h4-8,11,14-15,20,25,30-32H,9-10,12-13,16-19,21-22H2,1-3H3,(H,38,42);2H,1H3/p+1/t25-,30-,31?,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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 622.83 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 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-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167606388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).