ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate

C26H25N5O4 — CID 170214939

IUPACethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3OC)cc2[nH]1
InChIInChI=1S/C26H25N5O4/c1-3-35-26(33)29-25-27-20-10-9-16(14-22(20)28-25)19-12-15(8-11-23(19)34-2)13-21-17-6-4-5-7-18(17)24(32)31-30-21/h6-12,14H,3-5,13H2,1-2H3,(H,31,32)(H2,27,28,29,33)
InChIKeyFRGDRNSADOSIMA-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.84
Rot. Bonds6

About ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 170214939) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID170214939
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Nameethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3OC)cc2[nH]1
InChIInChI=1S/C26H25N5O4/c1-3-35-26(33)29-25-27-20-10-9-16(14-22(20)28-25)19-12-15(8-11-23(19)34-2)13-21-17-6-4-5-7-18(17)24(32)31-30-21/h6-12,14H,3-5,13H2,1-2H3,(H,31,32)(H2,27,28,29,33)
InChIKeyFRGDRNSADOSIMA-UHFFFAOYSA-N
XLogP2.84
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate (CID 170214939) is ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3OC)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FRGDRNSADOSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-35-26(33)29-25-27-20-10-9-16(14-22(20)28-25)19-12-15(8-11-23(19)34-2)13-21-17-6-4-5-7-18(17)24(32)31-30-21/h6-12,14H,3-5,13H2,1-2H3,(H,31,32)(H2,27,28,29,33).
What are the key properties of ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 471.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 170214939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).