acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C41H51N4O5+ — CID 167567152

IUPACacetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1CCC2(CC1)CNC(=O)O2)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C39H46N4O4.C2H4O/c1-38(2,3)32-9-10-33-30(20-32)18-29-19-31(21-34(29)42-33)35(44)22-27(12-15-43-16-13-39(14-17-43)24-41-37(46)47-39)25-4-6-26(7-5-25)28-8-11-36(45)40-23-28;1-2-3/h4-8,11,18-19,23,27,32H,9-10,12-17,20-22,24H2,1-3H3,(H,40,45)(H,41,46);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyFKVZDBXUYZEPCZ-FHOPPDQQSA-O
MW679.88 g/mol
LogP5.02
Rot. Bonds8

About acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 167567152) has the molecular formula C41H51N4O5+ and a molecular weight of 679.88 g/mol. Its IUPAC name is acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Nameacetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID167567152
Molecular FormulaC41H51N4O5+
Molecular Weight679.88 g/mol
Exact Mass679.39
IUPAC Nameacetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1CCC2(CC1)CNC(=O)O2)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C39H46N4O4.C2H4O/c1-38(2,3)32-9-10-33-30(20-32)18-29-19-31(21-34(29)42-33)35(44)22-27(12-15-43-16-13-39(14-17-43)24-41-37(46)47-39)25-4-6-26(7-5-25)28-8-11-36(45)40-23-28;1-2-3/h4-8,11,18-19,23,27,32H,9-10,12-17,20-22,24H2,1-3H3,(H,40,45)(H,41,46);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyFKVZDBXUYZEPCZ-FHOPPDQQSA-O
XLogP5.02
TPSA122.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 167567152) is acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CC[NH+]1CCC2(CC1)CNC(=O)O2)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O.
What is the InChIKey of acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is FKVZDBXUYZEPCZ-FHOPPDQQSA-O. The full InChI is InChI=1S/C39H46N4O4.C2H4O/c1-38(2,3)32-9-10-33-30(20-32)18-29-19-31(21-34(29)42-33)35(44)22-27(12-15-43-16-13-39(14-17-43)24-41-37(46)47-39)25-4-6-26(7-5-25)28-8-11-36(45)40-23-28;1-2-3/h4-8,11,18-19,23,27,32H,9-10,12-17,20-22,24H2,1-3H3,(H,40,45)(H,41,46);2H,1H3/p+1/t27-,32-;/m0./s1.
What are the key properties of acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 679.88 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;8-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pentyl]-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 167567152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).