6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate

C38H35N7O3 — CID 139135391

IUPAC6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate
SMILESCN(C)C=O.Cc1cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c(O)c([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1.O
InChIInChI=1S/C35H26N6O.C3H7NO.H2O/c1-20-18-23(34-36-25-12-4-2-10-21(25)32-38-27-14-6-8-16-29(27)40(32)34)31(42)24(19-20)35-37-26-13-5-3-11-22(26)33-39-28-15-7-9-17-30(28)41(33)35;1-4(2)3-5;/h2-19,34-37,42H,1H3;3H,1-2H3;1H2/t34-,35+;;
InChIKeyTYBFSNLAAQASAZ-JOAWQEKTSA-N
MW637.74 g/mol
LogP6.56
Rot. Bonds3

About 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate

6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate (PubChem CID 139135391) has the molecular formula C38H35N7O3 and a molecular weight of 637.74 g/mol. Its IUPAC name is 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate.

Molecular Properties

Compound Name6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate
PubChem CID139135391
Molecular FormulaC38H35N7O3
Molecular Weight637.74 g/mol
Exact Mass637.28
IUPAC Name6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate
SMILESCN(C)C=O.Cc1cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c(O)c([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1.O
InChIInChI=1S/C35H26N6O.C3H7NO.H2O/c1-20-18-23(34-36-25-12-4-2-10-21(25)32-38-27-14-6-8-16-29(27)40(32)34)31(42)24(19-20)35-37-26-13-5-3-11-22(26)33-39-28-15-7-9-17-30(28)41(33)35;1-4(2)3-5;/h2-19,34-37,42H,1H3;3H,1-2H3;1H2/t34-,35+;;
InChIKeyTYBFSNLAAQASAZ-JOAWQEKTSA-N
XLogP6.56
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride
CID 45260447
4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenol
CID 168296536
2-(5,6-Dihydro[1,3]benzimidazo[1,2-C]quinazolin-6-YL)phenol
CID 5193552
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
4-[2-[4-[[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol
CID 23345188
2-[1-(2-Piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol
CID 135404988
2-[7-Fluoro-4-methyl-1-(2-piperidin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]phenol
CID 135503780
2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)benzene-6-id-1-yl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol;platinum
CID 160792148
2,4-Ditert-butyl-6-[4-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylbenzene-2-id-1-yl]-1-(trifluoromethyl)benzimidazol-2-yl]phenol;platinum
CID 164701419
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one
CID 166885400

Frequently Asked Questions

What is the IUPAC name of 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate?
The IUPAC name of 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate (CID 139135391) is 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate.
What is the SMILES notation for 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate?
The canonical SMILES for 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate is CN(C)C=O.Cc1cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c(O)c([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1.O.
What is the InChIKey of 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate?
The InChIKey is TYBFSNLAAQASAZ-JOAWQEKTSA-N. The full InChI is InChI=1S/C35H26N6O.C3H7NO.H2O/c1-20-18-23(34-36-25-12-4-2-10-21(25)32-38-27-14-6-8-16-29(27)40(32)34)31(42)24(19-20)35-37-26-13-5-3-11-22(26)33-39-28-15-7-9-17-30(28)41(33)35;1-4(2)3-5;/h2-19,34-37,42H,1H3;3H,1-2H3;1H2/t34-,35+;;.
What are the key properties of 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate?
6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate has a molecular weight of 637.74 g/mol, XLogP of 6.56, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate is sourced from PubChem (CID 139135391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).