acetaldehyde;[(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]-cyclopentyl-methylazanium

C40H52N3O3+ — CID 167536273

IUPACacetaldehyde;[(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]-cyclopentyl-methylazanium
SMILESCC=O.C[NH+](CC[C@@H](CC(=O)C1=Cc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1)C1CCCC1
InChIInChI=1S/C38H47N3O2.C2H4O/c1-38(2,3)32-14-15-34-30(21-32)19-29-20-31(22-35(29)40-34)36(42)23-27(17-18-41(4)33-7-5-6-8-33)25-9-11-26(12-10-25)28-13-16-37(43)39-24-28;1-2-3/h9-13,16,19-20,24,27,32-33H,5-8,14-15,17-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyAPIVFTNRIZPJJC-FHOPPDQQSA-O
MW622.87 g/mol
LogP6.32
Rot. Bonds9

About acetaldehyde;[(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]-cyclopentyl-methylazanium

acetaldehyde;[(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]-cyclopentyl-methylazanium (PubChem CID 167536273) has the molecular formula C40H52N3O3+ and a molecular weight of 622.87 g/mol. Its IUPAC name is acetaldehyde;[(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]-cyclopentyl-methylazanium.

Molecular Properties

Compound Nameacetaldehyde;[(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]-cyclopentyl-methylazanium
PubChem CID167536273
Molecular FormulaC40H52N3O3+
Molecular Weight622.87 g/mol
Exact Mass622.40
IUPAC Nameacetaldehyde;[(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]-cyclopentyl-methylazanium
SMILESCC=O.C[NH+](CC[C@@H](CC(=O)C1=Cc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1)C1CCCC1
InChIInChI=1S/C38H47N3O2.C2H4O/c1-38(2,3)32-14-15-34-30(21-32)19-29-20-31(22-35(29)40-34)36(42)23-27(17-18-41(4)33-7-5-6-8-33)25-9-11-26(12-10-25)28-13-16-37(43)39-24-28;1-2-3/h9-13,16,19-20,24,27,32-33H,5-8,14-15,17-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/m0./s1
InChIKeyAPIVFTNRIZPJJC-FHOPPDQQSA-O
XLogP6.32
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetaldehyde;[(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]-cyclopentyl-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[(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]-cyclopentyl-methylazanium?
The IUPAC name of acetaldehyde;[(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]-cyclopentyl-methylazanium (CID 167536273) is acetaldehyde;[(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]-cyclopentyl-methylazanium.
What is the SMILES notation for acetaldehyde;[(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]-cyclopentyl-methylazanium?
The canonical SMILES for acetaldehyde;[(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]-cyclopentyl-methylazanium is CC=O.C[NH+](CC[C@@H](CC(=O)C1=Cc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1)C1CCCC1.
What is the InChIKey of acetaldehyde;[(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]-cyclopentyl-methylazanium?
The InChIKey is APIVFTNRIZPJJC-FHOPPDQQSA-O. The full InChI is InChI=1S/C38H47N3O2.C2H4O/c1-38(2,3)32-14-15-34-30(21-32)19-29-20-31(22-35(29)40-34)36(42)23-27(17-18-41(4)33-7-5-6-8-33)25-9-11-26(12-10-25)28-13-16-37(43)39-24-28;1-2-3/h9-13,16,19-20,24,27,32-33H,5-8,14-15,17-18,21-23H2,1-4H3,(H,39,43);2H,1H3/p+1/t27-,32-;/m0./s1.
What are the key properties of acetaldehyde;[(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]-cyclopentyl-methylazanium?
acetaldehyde;[(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]-cyclopentyl-methylazanium has a molecular weight of 622.87 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[(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]-cyclopentyl-methylazanium is sourced from PubChem (CID 167536273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).