methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C30H42N2O7 — CID 53383952

About methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383952) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• PubChem CID: 53383952
• Molecular Formula: C30H42N2O7
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.30
• IUPAC Name: methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• SMILES: CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C30H42N2O7/c1-5-6-13-37-14-7-12-31-26(33)16-22-17-30(28(35)36-4)19-29(2,3)11-10-25(30)32(27(22)34)18-21-8-9-23-24(15-21)39-20-38-23/h8-10,15,22H,5-7,11-14,16-20H2,1-4H3,(H,31,33)/t22-,30-/m1/s1
• InChIKey: GYAAAJCVTWIVQF-YKGWIAGDSA-N
• XLogP: 4.34
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383952) is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The canonical SMILES for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The InChIKey is GYAAAJCVTWIVQF-YKGWIAGDSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-5-6-13-37-14-7-12-31-26(33)16-22-17-30(28(35)36-4)19-29(2,3)11-10-25(30)32(27(22)34)18-21-8-9-23-24(15-21)39-20-38-23/h8-10,15,22H,5-7,11-14,16-20H2,1-4H3,(H,31,33)/t22-,30-/m1/s1.

What are the key properties of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).