2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C38H46N4O4 — CID 155584690

About 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155584690) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 155584690
• Molecular Formula: C38H46N4O4
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.35
• IUPAC Name: 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc(OCc3ccccc3)ccc2CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C38H46N4O4/c1-39-23-35(43)41-36(28-14-6-3-7-15-28)38(45)42-24-30-21-31(46-25-26-11-4-2-5-12-26)20-19-29(30)22-34(42)37(44)40-33-18-10-16-27-13-8-9-17-32(27)33/h2,4-5,8-9,11-13,17,19-21,28,33-34,36,39H,3,6-7,10,14-16,18,22-25H2,1H3,(H,40,44)(H,41,43)
• InChIKey: PMUSYXANWFLIJK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155584690) is 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)N1Cc2cc(OCc3ccccc3)ccc2CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is PMUSYXANWFLIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-39-23-35(43)41-36(28-14-6-3-7-15-28)38(45)42-24-30-21-31(46-25-26-11-4-2-5-12-26)20-19-29(30)22-34(42)37(44)40-33-18-10-16-27-13-8-9-17-32(27)33/h2,4-5,8-9,11-13,17,19-21,28,33-34,36,39H,3,6-7,10,14-16,18,22-25H2,1H3,(H,40,44)(H,41,43).

What are the key properties of 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155584690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).