3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole

C26H32N4 — CID 51002040

IUPAC3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
SMILESc1ccc2c(c1)CCN(Cc1ccc3c(c1)nc1n3CCCN(C3CCC3)CC1)C2
InChIInChI=1S/C26H32N4/c1-2-6-22-19-28(15-11-21(22)5-1)18-20-9-10-25-24(17-20)27-26-12-16-29(23-7-3-8-23)13-4-14-30(25)26/h1-2,5-6,9-10,17,23H,3-4,7-8,11-16,18-19H2
InChIKeyUGXKRDUKYVBMHX-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.40
Rot. Bonds3

About 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole

3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole (PubChem CID 51002040) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
PubChem CID51002040
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
SMILESc1ccc2c(c1)CCN(Cc1ccc3c(c1)nc1n3CCCN(C3CCC3)CC1)C2
InChIInChI=1S/C26H32N4/c1-2-6-22-19-28(15-11-21(22)5-1)18-20-9-10-25-24(17-20)27-26-12-16-29(23-7-3-8-23)13-4-14-30(25)26/h1-2,5-6,9-10,17,23H,3-4,7-8,11-16,18-19H2
InChIKeyUGXKRDUKYVBMHX-UHFFFAOYSA-N
XLogP4.40
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-8-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 58189345
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
16-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene;(3S)-16-indolizin-6-yl-8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene;(3R)-16-indolizin-6-yl-8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene;16-indolizin-6-yl-8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene;16-(4-methylphenyl)-8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene;4-(8,12,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-16-ylmethyl)morpholine
CID 161062246
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
CID 46870398
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
5-cyclobutyl-15-pyrimidin-2-yl-2,5,9,15-tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),8,11,17-tetraene
CID 46870858
3-cyclobutyl-8-(3,7-dimethyl-5,6-dihydro-1,2,4-triazepin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 90704188

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole (CID 51002040) is 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole is c1ccc2c(c1)CCN(Cc1ccc3c(c1)nc1n3CCCN(C3CCC3)CC1)C2.
What is the InChIKey of 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole?
The InChIKey is UGXKRDUKYVBMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-2-6-22-19-28(15-11-21(22)5-1)18-20-9-10-25-24(17-20)27-26-12-16-29(23-7-3-8-23)13-4-14-30(25)26/h1-2,5-6,9-10,17,23H,3-4,7-8,11-16,18-19H2.
What are the key properties of 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole?
3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole has a molecular weight of 400.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole is sourced from PubChem (CID 51002040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).