4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one

C23H24N6O — CID 142683850

IUPAC4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESCc1cc2nc(-c3c(NN4C5CCCN4C5)c4ccccc4[nH]c3=O)[nH]c2cc1C
InChIInChI=1S/C23H24N6O/c1-13-10-18-19(11-14(13)2)25-22(24-18)20-21(27-29-15-6-5-9-28(29)12-15)16-7-3-4-8-17(16)26-23(20)30/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,24,25)(H2,26,27,30)
InChIKeyPKSPVOPKYYYYKP-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.71
Rot. Bonds3

About 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one

4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (PubChem CID 142683850) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
PubChem CID142683850
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESCc1cc2nc(-c3c(NN4C5CCCN4C5)c4ccccc4[nH]c3=O)[nH]c2cc1C
InChIInChI=1S/C23H24N6O/c1-13-10-18-19(11-14(13)2)25-22(24-18)20-21(27-29-15-6-5-9-28(29)12-15)16-7-3-4-8-17(16)26-23(20)30/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,24,25)(H2,26,27,30)
InChIKeyPKSPVOPKYYYYKP-UHFFFAOYSA-N
XLogP3.71
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
CID 135520151
3-(1H-benzimidazol-2-yl)-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
CID 135674129
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565
3-(6-fluoro-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrimidin-2-ylethylamino)-1H-quinolin-2-one
CID 137394346
3-(1H-benzimidazol-2-yl)-6-methyl-4-(piperidin-4-ylamino)-1H-quinolin-2-one
CID 135489323
3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394563
3-(1H-benzimidazol-2-yl)-4-pyrrolidin-1-yl-1H-quinolin-2-one
CID 135464161
4-amino-3-[6-(4-methylpiperazin-2-yl)oxy-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142670757
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one
CID 136599616
3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one
CID 89453725
methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate
CID 89453419
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588

Frequently Asked Questions

What is the IUPAC name of 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The IUPAC name of 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (CID 142683850) is 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is Cc1cc2nc(-c3c(NN4C5CCCN4C5)c4ccccc4[nH]c3=O)[nH]c2cc1C.
What is the InChIKey of 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The InChIKey is PKSPVOPKYYYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-13-10-18-19(11-14(13)2)25-22(24-18)20-21(27-29-15-6-5-9-28(29)12-15)16-7-3-4-8-17(16)26-23(20)30/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,24,25)(H2,26,27,30).
What are the key properties of 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one has a molecular weight of 400.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6-diazabicyclo[3.1.1]heptan-6-ylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is sourced from PubChem (CID 142683850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).