N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine

C47H42N8O3 — CID 155312809

About N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine (PubChem CID 155312809) has the molecular formula C47H42N8O3 and a molecular weight of 766.91 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine
• PubChem CID: 155312809
• Molecular Formula: C47H42N8O3
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.34
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine
• SMILES: COc1ccc(CNc2nnc(Cc3ccncc3)c3ccc(-c4ccc5c(c4)OCC(CNc4nnc(Cc6ccncc6)c6ccccc46)C5)cc23)cc1OC
• InChI: InChI=1S/C47H42N8O3/c1-56-43-12-7-32(24-45(43)57-2)27-50-47-40-25-34(10-11-38(40)42(53-55-47)23-31-15-19-49-20-16-31)35-8-9-36-21-33(29-58-44(36)26-35)28-51-46-39-6-4-3-5-37(39)41(52-54-46)22-30-13-17-48-18-14-30/h3-20,24-26,33H,21-23,27-29H2,1-2H3,(H,50,55)(H,51,54)
• InChIKey: BKDZJLSOFDLBCU-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 129.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine (CID 155312809) is N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine is COc1ccc(CNc2nnc(Cc3ccncc3)c3ccc(-c4ccc5c(c4)OCC(CNc4nnc(Cc6ccncc6)c6ccccc46)C5)cc23)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine?

The InChIKey is BKDZJLSOFDLBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N8O3/c1-56-43-12-7-32(24-45(43)57-2)27-50-47-40-25-34(10-11-38(40)42(53-55-47)23-31-15-19-49-20-16-31)35-8-9-36-21-33(29-58-44(36)26-35)28-51-46-39-6-4-3-5-37(39)41(52-54-46)22-30-13-17-48-18-14-30/h3-20,24-26,33H,21-23,27-29H2,1-2H3,(H,50,55)(H,51,54).

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine?

N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine has a molecular weight of 766.91 g/mol, XLogP of 8.50, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-7-[3-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3,4-dihydro-2H-chromen-7-yl]phthalazin-1-amine is sourced from PubChem (CID 155312809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).