N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C32H36N4O5 — CID 139968421

About N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 139968421) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 139968421
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: COc1cc2c(cc1OC)C(CC1=CCC(OC)(Oc3ncccn3)C=C1)N(CC(=O)NCc1ccccc1)CC2
• InChI: InChI=1S/C32H36N4O5/c1-38-28-19-25-12-17-36(22-30(37)35-21-24-8-5-4-6-9-24)27(26(25)20-29(28)39-2)18-23-10-13-32(40-3,14-11-23)41-31-33-15-7-16-34-31/h4-11,13,15-16,19-20,27H,12,14,17-18,21-22H2,1-3H3,(H,35,37)
• InChIKey: FFULBXAFHBBGGD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 139968421) is N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)C(CC1=CCC(OC)(Oc3ncccn3)C=C1)N(CC(=O)NCc1ccccc1)CC2.

What is the InChIKey of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is FFULBXAFHBBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-38-28-19-25-12-17-36(22-30(37)35-21-24-8-5-4-6-9-24)27(26(25)20-29(28)39-2)18-23-10-13-32(40-3,14-11-23)41-31-33-15-7-16-34-31/h4-11,13,15-16,19-20,27H,12,14,17-18,21-22H2,1-3H3,(H,35,37).

What are the key properties of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 556.66 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 139968421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).