methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

C27H29ClN2O4 — CID 71139700

About methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (PubChem CID 71139700) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
• PubChem CID: 71139700
• Molecular Formula: C27H29ClN2O4
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.18
• IUPAC Name: methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C27H29ClN2O4/c1-34-25(32)16-15-24(31)29(19-13-14-19)26-20-5-2-3-7-22(20)30(23-8-4-6-21(23)26)27(33)17-9-11-18(28)12-10-17/h2-3,5,7,9-12,19,21,23,26H,4,6,8,13-16H2,1H3/t21-,23+,26-/m0/s1
• InChIKey: GXPVXNHMZNCZDH-SYVJQLTCSA-N
• XLogP: 5.15
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (CID 71139700) is methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]2CCC[C@@H]21.

What is the InChIKey of methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?

The InChIKey is GXPVXNHMZNCZDH-SYVJQLTCSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-34-25(32)16-15-24(31)29(19-13-14-19)26-20-5-2-3-7-22(20)30(23-8-4-6-21(23)26)27(33)17-9-11-18(28)12-10-17/h2-3,5,7,9-12,19,21,23,26H,4,6,8,13-16H2,1H3/t21-,23+,26-/m0/s1.

What are the key properties of methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?

methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate has a molecular weight of 480.99 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is sourced from PubChem (CID 71139700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).