2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C17H26N6 — CID 95716157

IUPAC2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(C[C@@H]2CCCN(Cc3cc4n(n3)CCCNC4)C2)cn1
InChIInChI=1S/C17H26N6/c1-3-15(12-22-8-5-19-14-22)11-21(6-1)13-16-9-17-10-18-4-2-7-23(17)20-16/h5,8-9,14-15,18H,1-4,6-7,10-13H2/t15-/m1/s1
InChIKeyPGIXSXGSURLFAO-OAHLLOKOSA-N
MW314.44 g/mol
LogP1.49
Rot. Bonds4

About 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 95716157) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID95716157
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(C[C@@H]2CCCN(Cc3cc4n(n3)CCCNC4)C2)cn1
InChIInChI=1S/C17H26N6/c1-3-15(12-22-8-5-19-14-22)11-21(6-1)13-16-9-17-10-18-4-2-7-23(17)20-16/h5,8-9,14-15,18H,1-4,6-7,10-13H2/t15-/m1/s1
InChIKeyPGIXSXGSURLFAO-OAHLLOKOSA-N
XLogP1.49
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 95716157) is 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1cn(C[C@@H]2CCCN(Cc3cc4n(n3)CCCNC4)C2)cn1.
What is the InChIKey of 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is PGIXSXGSURLFAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N6/c1-3-15(12-22-8-5-19-14-22)11-21(6-1)13-16-9-17-10-18-4-2-7-23(17)20-16/h5,8-9,14-15,18H,1-4,6-7,10-13H2/t15-/m1/s1.
What are the key properties of 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 314.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 95716157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).