3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

C26H32N6O2 — CID 155272973

IUPAC3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCOc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(CC5CC5)C4)c3cc2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32N6O2/c1-16(2)20-11-23-22(10-21(20)18-9-24(34-3)25-27-15-28-31(25)13-18)29-26(33)32(23)19-5-4-8-30(14-19)12-17-6-7-17/h9-11,13,15-17,19H,4-8,12,14H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyJFYUZLLBVBJSMS-LJQANCHMSA-N
MW460.58 g/mol
LogP4.22
Rot. Bonds6

About 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 155272973) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
PubChem CID155272973
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCOc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(CC5CC5)C4)c3cc2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32N6O2/c1-16(2)20-11-23-22(10-21(20)18-9-24(34-3)25-27-15-28-31(25)13-18)29-26(33)32(23)19-5-4-8-30(14-19)12-17-6-7-17/h9-11,13,15-17,19H,4-8,12,14H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyJFYUZLLBVBJSMS-LJQANCHMSA-N
XLogP4.22
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (CID 155272973) is 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is COc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(CC5CC5)C4)c3cc2C(C)C)cn2ncnc12.
What is the InChIKey of 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is JFYUZLLBVBJSMS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16(2)20-11-23-22(10-21(20)18-9-24(34-3)25-27-15-28-31(25)13-18)29-26(33)32(23)19-5-4-8-30(14-19)12-17-6-7-17/h9-11,13,15-17,19H,4-8,12,14H2,1-3H3,(H,29,33)/t19-/m1/s1.
What are the key properties of 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 460.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 155272973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).