N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine

C45H36N10O — CID 155312810

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine
SMILESc1ccc2c(c1)OCCC2Nc1nnc(Cc2ccncc2)c2ccc(-c3ccc4nc(CNc5nnc(Cc6ccncc6)c6ccccc56)[nH]c4c3)cc12
InChIInChI=1S/C45H36N10O/c1-2-6-34-32(5-1)39(23-28-13-18-46-19-14-28)52-54-44(34)48-27-43-49-38-12-10-31(26-41(38)50-43)30-9-11-33-36(25-30)45(55-53-40(33)24-29-15-20-47-21-16-29)51-37-17-22-56-42-8-4-3-7-35(37)42/h1-16,18-21,25-26,37H,17,22-24,27H2,(H,48,54)(H,49,50)(H,51,55)
InChIKeyQBDOCQVSAKEYPC-UHFFFAOYSA-N
MW732.85 g/mol
LogP8.64
Rot. Bonds10

About N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine

N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine (PubChem CID 155312810) has the molecular formula C45H36N10O and a molecular weight of 732.85 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine
PubChem CID155312810
Molecular FormulaC45H36N10O
Molecular Weight732.85 g/mol
Exact Mass732.31
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine
SMILESc1ccc2c(c1)OCCC2Nc1nnc(Cc2ccncc2)c2ccc(-c3ccc4nc(CNc5nnc(Cc6ccncc6)c6ccccc56)[nH]c4c3)cc12
InChIInChI=1S/C45H36N10O/c1-2-6-34-32(5-1)39(23-28-13-18-46-19-14-28)52-54-44(34)48-27-43-49-38-12-10-31(26-41(38)50-43)30-9-11-33-36(25-30)45(55-53-40(33)24-29-15-20-47-21-16-29)51-37-17-22-56-42-8-4-3-7-35(37)42/h1-16,18-21,25-26,37H,17,22-24,27H2,(H,48,54)(H,49,50)(H,51,55)
InChIKeyQBDOCQVSAKEYPC-UHFFFAOYSA-N
XLogP8.64
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine (CID 155312810) is N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine is c1ccc2c(c1)OCCC2Nc1nnc(Cc2ccncc2)c2ccc(-c3ccc4nc(CNc5nnc(Cc6ccncc6)c6ccccc56)[nH]c4c3)cc12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine?
The InChIKey is QBDOCQVSAKEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N10O/c1-2-6-34-32(5-1)39(23-28-13-18-46-19-14-28)52-54-44(34)48-27-43-49-38-12-10-31(26-41(38)50-43)30-9-11-33-36(25-30)45(55-53-40(33)24-29-15-20-47-21-16-29)51-37-17-22-56-42-8-4-3-7-35(37)42/h1-16,18-21,25-26,37H,17,22-24,27H2,(H,48,54)(H,49,50)(H,51,55).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine?
N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine has a molecular weight of 732.85 g/mol, XLogP of 8.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-4-(pyridin-4-ylmethyl)-7-[2-[[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]methyl]-3H-benzimidazol-5-yl]phthalazin-1-amine is sourced from PubChem (CID 155312810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).