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

C42H56N3O3+ — CID 167538580

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)C1CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.CC=O
InChIInChI=1S/C40H51N3O2.C2H4O/c1-26(2)27-14-17-43(18-15-27)19-16-30(28-6-8-29(9-7-28)31-10-13-39(45)41-25-31)24-38(44)34-21-32-20-33-22-35(40(3,4)5)11-12-36(33)42-37(32)23-34;1-2-3/h6-10,13,20-21,25-27,30,35H,11-12,14-19,22-24H2,1-5H3,(H,41,45);2H,1H3/p+1/t30-,35-;/m0./s1
InChIKeyAWIOPFFVSBCUQL-JWCDOVHOSA-O
MW650.93 g/mol
LogP6.82
Rot. Bonds9

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167538580) has the molecular formula C42H56N3O3+ and a molecular weight of 650.93 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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167538580
Molecular FormulaC42H56N3O3+
Molecular Weight650.93 g/mol
Exact Mass650.43
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)C1CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.CC=O
InChIInChI=1S/C40H51N3O2.C2H4O/c1-26(2)27-14-17-43(18-15-27)19-16-30(28-6-8-29(9-7-28)31-10-13-39(45)41-25-31)24-38(44)34-21-32-20-33-22-35(40(3,4)5)11-12-36(33)42-37(32)23-34;1-2-3/h6-10,13,20-21,25-27,30,35H,11-12,14-19,22-24H2,1-5H3,(H,41,45);2H,1H3/p+1/t30-,35-;/m0./s1
InChIKeyAWIOPFFVSBCUQL-JWCDOVHOSA-O
XLogP6.82
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167538580) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one is CC(C)C1CC[NH+](CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is AWIOPFFVSBCUQL-JWCDOVHOSA-O. The full InChI is InChI=1S/C40H51N3O2.C2H4O/c1-26(2)27-14-17-43(18-15-27)19-16-30(28-6-8-29(9-7-28)31-10-13-39(45)41-25-31)24-38(44)34-21-32-20-33-22-35(40(3,4)5)11-12-36(33)42-37(32)23-34;1-2-3/h6-10,13,20-21,25-27,30,35H,11-12,14-19,22-24H2,1-5H3,(H,41,45);2H,1H3/p+1/t30-,35-;/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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 650.93 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1-oxo-5-(4-propan-2-ylpiperidin-1-ium-1-yl)pentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167538580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).