3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile

C21H35N5 — CID 141430029

IUPAC3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile
SMILESCC(C)N1CCC(N2CCCN(C3=CC=CCN3CCC#N)CC2)CC1
InChIInChI=1S/C21H35N5/c1-19(2)23-15-8-20(9-16-23)24-13-6-14-26(18-17-24)21-7-3-4-11-25(21)12-5-10-22/h3-4,7,19-20H,5-6,8-9,11-18H2,1-2H3
InChIKeyZKVNABCQHBHXKF-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.49
Rot. Bonds5

About 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile

3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile (PubChem CID 141430029) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile
PubChem CID141430029
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile
SMILESCC(C)N1CCC(N2CCCN(C3=CC=CCN3CCC#N)CC2)CC1
InChIInChI=1S/C21H35N5/c1-19(2)23-15-8-20(9-16-23)24-13-6-14-26(18-17-24)21-7-3-4-11-25(21)12-5-10-22/h3-4,7,19-20H,5-6,8-9,11-18H2,1-2H3
InChIKeyZKVNABCQHBHXKF-UHFFFAOYSA-N
XLogP2.49
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile (CID 141430029) is 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile is CC(C)N1CCC(N2CCCN(C3=CC=CCN3CCC#N)CC2)CC1.
What is the InChIKey of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile?
The InChIKey is ZKVNABCQHBHXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-19(2)23-15-8-20(9-16-23)24-13-6-14-26(18-17-24)21-7-3-4-11-25(21)12-5-10-22/h3-4,7,19-20H,5-6,8-9,11-18H2,1-2H3.
What are the key properties of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile?
3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile has a molecular weight of 357.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile is sourced from PubChem (CID 141430029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).