7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

C46H48N10O2 — CID 123248369

IUPAC7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESCn1c(NC2=NC3(CCCC3)C3C(=O)CC(c4ccc5c(c4)nc(NC4=NC6(CCCC6)C6C(=O)CCCC6=N4)n5Cc4ccccc4)CC3=N2)nc2ccccc21
InChIInChI=1S/C46H48N10O2/c1-55-35-16-6-5-14-31(35)49-43(55)51-42-48-34-25-30(26-38(58)40(34)46(54-42)22-9-10-23-46)29-18-19-36-33(24-29)50-44(56(36)27-28-12-3-2-4-13-28)52-41-47-32-15-11-17-37(57)39(32)45(53-41)20-7-8-21-45/h2-6,12-14,16,18-19,24,30,39-40H,7-11,15,17,20-23,25-27H2,1H3,(H,49,51,54)(H,50,52,53)
InChIKeyAIWUZUVTIMTFET-UHFFFAOYSA-N
MW772.96 g/mol
LogP8.17
Rot. Bonds5

About 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (PubChem CID 123248369) has the molecular formula C46H48N10O2 and a molecular weight of 772.96 g/mol. Its IUPAC name is 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
PubChem CID123248369
Molecular FormulaC46H48N10O2
Molecular Weight772.96 g/mol
Exact Mass772.40
IUPAC Name7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESCn1c(NC2=NC3(CCCC3)C3C(=O)CC(c4ccc5c(c4)nc(NC4=NC6(CCCC6)C6C(=O)CCCC6=N4)n5Cc4ccccc4)CC3=N2)nc2ccccc21
InChIInChI=1S/C46H48N10O2/c1-55-35-16-6-5-14-31(35)49-43(55)51-42-48-34-25-30(26-38(58)40(34)46(54-42)22-9-10-23-46)29-18-19-36-33(24-29)50-44(56(36)27-28-12-3-2-4-13-28)52-41-47-32-15-11-17-37(57)39(32)45(53-41)20-7-8-21-45/h2-6,12-14,16,18-19,24,30,39-40H,7-11,15,17,20-23,25-27H2,1H3,(H,49,51,54)(H,50,52,53)
InChIKeyAIWUZUVTIMTFET-UHFFFAOYSA-N
XLogP8.17
TPSA143.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.96
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one with MolForge

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Related Compounds

2-[(1-Benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CID 44623885
N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide
CID 90739368
4-[2-[4-[Bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
CID 161087148
N-[6-[1-[(2-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-phenylacetamide;N-[6-[3-[(2-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-phenylacetamide
CID 161231093
Tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium)
CID 138981680
Tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium)
CID 138981681
4-[1-(1-Adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one
CID 157214534
N-{3-[5-({2-[3-(Cyclohexylformamido)propyl]-1H-1,3-benzodiazol-6-YL}methyl)-1H-1,3-benzodiazol-2-YL]propyl}cyclohexanecarboxamide
CID 4155611
N-(2',5'-dioxospiro[7,8-dihydro-5H-naphthalene-6,4'-imidazolidine]-2-yl)-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 10322249
1-methyl-2-[N-(4-cyanophenyl)aminomethyl]benzimidazol-5-yl-tert-butyl ketone
CID 18474037
1-Methyl-2-[-(4-amidinophenvl)aminomethyl]benzimidazol-5-yl-tert-butyl Ketone Hydrochloride
CID 18474046
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46847259

Frequently Asked Questions

What is the IUPAC name of 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The IUPAC name of 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (CID 123248369) is 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.
What is the SMILES notation for 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The canonical SMILES for 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is Cn1c(NC2=NC3(CCCC3)C3C(=O)CC(c4ccc5c(c4)nc(NC4=NC6(CCCC6)C6C(=O)CCCC6=N4)n5Cc4ccccc4)CC3=N2)nc2ccccc21.
What is the InChIKey of 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The InChIKey is AIWUZUVTIMTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N10O2/c1-55-35-16-6-5-14-31(35)49-43(55)51-42-48-34-25-30(26-38(58)40(34)46(54-42)22-9-10-23-46)29-18-19-36-33(24-29)50-44(56(36)27-28-12-3-2-4-13-28)52-41-47-32-15-11-17-37(57)39(32)45(53-41)20-7-8-21-45/h2-6,12-14,16,18-19,24,30,39-40H,7-11,15,17,20-23,25-27H2,1H3,(H,49,51,54)(H,50,52,53).
What are the key properties of 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one has a molecular weight of 772.96 g/mol, XLogP of 8.17, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-benzyl-2-[(5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]benzimidazol-5-yl]-2-[(1-methylbenzimidazol-2-yl)amino]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is sourced from PubChem (CID 123248369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).