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

C38H47N3O5 — CID 167546284

IUPACacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4S)-3,4-dihydroxypyrrolidin-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](CCN1C[C@@H](O)[C@@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/t24-,29-,33-,34+;/m0./s1
InChIKeyBVHRJEQUTPAAAQ-GMIAYEKQSA-N
MW625.81 g/mol
LogP4.90
Rot. Bonds8

About acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167546284) has the molecular formula C38H47N3O5 and a molecular weight of 625.81 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-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167546284
Molecular FormulaC38H47N3O5
Molecular Weight625.81 g/mol
Exact Mass625.35
IUPAC Nameacetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4S)-3,4-dihydroxypyrrolidin-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](CCN1C[C@@H](O)[C@@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/t24-,29-,33-,34+;/m0./s1
InChIKeyBVHRJEQUTPAAAQ-GMIAYEKQSA-N
XLogP4.90
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide
CID 164934968
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
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
CID 167537412
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
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
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4R)-3,4-dihydroxypyrrolidin-1-ium-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167546282
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one
CID 167546773
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(4-hydroxy-4-methylpiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167557785
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
CID 167561576
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
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[(3-oxocyclopentyl)amino]pentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167569074
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167571068

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-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167546284) is acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-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](CCN1C[C@@H](O)[C@@H](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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is BVHRJEQUTPAAAQ-GMIAYEKQSA-N. The full InChI is InChI=1S/C36H43N3O4.C2H4O/c1-36(2,3)29-9-10-30-27(16-29)14-26-15-28(17-31(26)38-30)32(40)18-24(12-13-39-20-33(41)34(42)21-39)22-4-6-23(7-5-22)25-8-11-35(43)37-19-25;1-2-3/h4-8,11,14-15,19,24,29,33-34,41-42H,9-10,12-13,16-18,20-21H2,1-3H3,(H,37,43);2H,1H3/t24-,29-,33-,34+;/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-[(3R,4S)-3,4-dihydroxypyrrolidin-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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 625.81 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).