4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C32H34N4O5 — CID 71140311

IUPAC4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESCCOc1cnc(-c2ccc(C(=O)N3c4ccccc4[C@H](N(C(=O)CCC(=O)O)C4CC4)[C@H]4CCC[C@H]43)cc2)nc1
InChIInChI=1S/C32H34N4O5/c1-2-41-23-18-33-31(34-19-23)20-10-12-21(13-11-20)32(40)36-26-8-4-3-6-24(26)30(25-7-5-9-27(25)36)35(22-14-15-22)28(37)16-17-29(38)39/h3-4,6,8,10-13,18-19,22,25,27,30H,2,5,7,9,14-17H2,1H3,(H,38,39)/t25-,27+,30-/m0/s1
InChIKeyNNWYUOHBQJMDKM-NSROOHRNSA-N
MW554.65 g/mol
LogP5.27
Rot. Bonds9

About 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71140311) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID71140311
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESCCOc1cnc(-c2ccc(C(=O)N3c4ccccc4[C@H](N(C(=O)CCC(=O)O)C4CC4)[C@H]4CCC[C@H]43)cc2)nc1
InChIInChI=1S/C32H34N4O5/c1-2-41-23-18-33-31(34-19-23)20-10-12-21(13-11-20)32(40)36-26-8-4-3-6-24(26)30(25-7-5-9-27(25)36)35(22-14-15-22)28(37)16-17-29(38)39/h3-4,6,8,10-13,18-19,22,25,27,30H,2,5,7,9,14-17H2,1H3,(H,38,39)/t25-,27+,30-/m0/s1
InChIKeyNNWYUOHBQJMDKM-NSROOHRNSA-N
XLogP5.27
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71140311) is 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is CCOc1cnc(-c2ccc(C(=O)N3c4ccccc4[C@H](N(C(=O)CCC(=O)O)C4CC4)[C@H]4CCC[C@H]43)cc2)nc1.
What is the InChIKey of 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is NNWYUOHBQJMDKM-NSROOHRNSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-2-41-23-18-33-31(34-19-23)20-10-12-21(13-11-20)32(40)36-26-8-4-3-6-24(26)30(25-7-5-9-27(25)36)35(22-14-15-22)28(37)16-17-29(38)39/h3-4,6,8,10-13,18-19,22,25,27,30H,2,5,7,9,14-17H2,1H3,(H,38,39)/t25-,27+,30-/m0/s1.
What are the key properties of 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 554.65 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71140311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).