2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H44N4O4 — CID 168945717

About 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 168945717) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 168945717
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(OC)ccc2CC1C(=O)NC1CCCC2=C1C=CCC2)C(C)(C)C
• InChI: InChI=1S/C31H44N4O4/c1-19(32-5)28(36)34-27(31(2,3)4)30(38)35-18-22-16-23(39-6)15-14-21(22)17-26(35)29(37)33-25-13-9-11-20-10-7-8-12-24(20)25/h8,12,14-16,19,25-27,32H,7,9-11,13,17-18H2,1-6H3,(H,33,37)(H,34,36)
• InChIKey: IQPBDAKNHTVTCJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 168945717) is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2cc(OC)ccc2CC1C(=O)NC1CCCC2=C1C=CCC2)C(C)(C)C.

What is the InChIKey of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is IQPBDAKNHTVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-19(32-5)28(36)34-27(31(2,3)4)30(38)35-18-22-16-23(39-6)15-14-21(22)17-26(35)29(37)33-25-13-9-11-20-10-7-8-12-24(20)25/h8,12,14-16,19,25-27,32H,7,9-11,13,17-18H2,1-6H3,(H,33,37)(H,34,36).

What are the key properties of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 168945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).