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

C30H30N4O4 — CID 71140158

IUPAC4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(-c3ccnnc3)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C30H30N4O4/c35-27(14-15-28(36)37)33(22-12-13-22)29-23-4-1-2-6-25(23)34(26-7-3-5-24(26)29)30(38)20-10-8-19(9-11-20)21-16-17-31-32-18-21/h1-2,4,6,8-11,16-18,22,24,26,29H,3,5,7,12-15H2,(H,36,37)/t24-,26+,29-/m0/s1
InChIKeySWXRQMXJBFUSQN-JDBUMTGOSA-N
MW510.59 g/mol
LogP4.87
Rot. Bonds7

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

4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71140158) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID71140158
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(-c3ccnnc3)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C30H30N4O4/c35-27(14-15-28(36)37)33(22-12-13-22)29-23-4-1-2-6-25(23)34(26-7-3-5-24(26)29)30(38)20-10-8-19(9-11-20)21-16-17-31-32-18-21/h1-2,4,6,8-11,16-18,22,24,26,29H,3,5,7,12-15H2,(H,36,37)/t24-,26+,29-/m0/s1
InChIKeySWXRQMXJBFUSQN-JDBUMTGOSA-N
XLogP4.87
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-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-pyridazin-4-ylbenzoyl)-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-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71140158) is 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-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-pyridazin-4-ylbenzoyl)-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-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(-c3ccnnc3)cc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is SWXRQMXJBFUSQN-JDBUMTGOSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-27(14-15-28(36)37)33(22-12-13-22)29-23-4-1-2-6-25(23)34(26-7-3-5-24(26)29)30(38)20-10-8-19(9-11-20)21-16-17-31-32-18-21/h1-2,4,6,8-11,16-18,22,24,26,29H,3,5,7,12-15H2,(H,36,37)/t24-,26+,29-/m0/s1.
What are the key properties of 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 510.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71140158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).