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

C40H51N3O6 — CID 167571068

IUPACacetaldehyde;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
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C38H47N3O5.C2H4O/c1-38(2,3)30-9-10-31-27(16-30)14-26-15-28(17-32(26)41-31)34(43)19-24(12-13-39-33-18-29(21-42)36(45)37(33)46)22-4-6-23(7-5-22)25-8-11-35(44)40-20-25;1-2-3/h4-8,11,14-15,20,24,29-30,33,36-37,39,42,45-46H,9-10,12-13,16-19,21H2,1-3H3,(H,40,44);2H,1H3/t24-,29+,30-,33+,36+,37-;/m0./s1
InChIKeyFXKJPPBTYAWNEP-AABAAPLASA-N
MW669.86 g/mol
LogP4.56
Rot. Bonds10

About 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

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 (PubChem CID 167571068) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167571068
Molecular FormulaC40H51N3O6
Molecular Weight669.86 g/mol
Exact Mass669.38
IUPAC Nameacetaldehyde;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
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.CC=O
InChIInChI=1S/C38H47N3O5.C2H4O/c1-38(2,3)30-9-10-31-27(16-30)14-26-15-28(17-32(26)41-31)34(43)19-24(12-13-39-33-18-29(21-42)36(45)37(33)46)22-4-6-23(7-5-22)25-8-11-35(44)40-20-25;1-2-3/h4-8,11,14-15,20,24,29-30,33,36-37,39,42,45-46H,9-10,12-13,16-19,21H2,1-3H3,(H,40,44);2H,1H3/t24-,29+,30-,33+,36+,37-;/m0./s1
InChIKeyFXKJPPBTYAWNEP-AABAAPLASA-N
XLogP4.56
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.86
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one (CID 167571068) is 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.
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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is FXKJPPBTYAWNEP-AABAAPLASA-N. The full InChI is InChI=1S/C38H47N3O5.C2H4O/c1-38(2,3)30-9-10-31-27(16-30)14-26-15-28(17-32(26)41-31)34(43)19-24(12-13-39-33-18-29(21-42)36(45)37(33)46)22-4-6-23(7-5-22)25-8-11-35(44)40-20-25;1-2-3/h4-8,11,14-15,20,24,29-30,33,36-37,39,42,45-46H,9-10,12-13,16-19,21H2,1-3H3,(H,40,44);2H,1H3/t24-,29+,30-,33+,36+,37-;/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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 669.86 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167571068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).