3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C27H34N8O3 — CID 163736213

About 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 163736213) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 163736213
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: COc1ccc2c(c1)CCN(C1CCN(c3cc(C(O)N4CCc5nc(C)[nH]c5C4)ncn3)CC1)C(=O)N2
• InChI: InChI=1S/C27H34N8O3/c1-17-30-22-8-11-34(15-24(22)31-17)26(36)23-14-25(29-16-28-23)33-9-6-19(7-10-33)35-12-5-18-13-20(38-2)3-4-21(18)32-27(35)37/h3-4,13-14,16,19,26,36H,5-12,15H2,1-2H3,(H,30,31)(H,32,37)
• InChIKey: LDUZVRNIMITNIE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 163736213) is 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(O)N4CCc5nc(C)[nH]c5C4)ncn3)CC1)C(=O)N2.

What is the InChIKey of 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is LDUZVRNIMITNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-17-30-22-8-11-34(15-24(22)31-17)26(36)23-14-25(29-16-28-23)33-9-6-19(7-10-33)35-12-5-18-13-20(38-2)3-4-21(18)32-27(35)37/h3-4,13-14,16,19,26,36H,5-12,15H2,1-2H3,(H,30,31)(H,32,37).

What are the key properties of 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 518.62 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[hydroxy-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 163736213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).