(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

C16H27N5O — CID 45201665

IUPAC(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)C1CCCN(C)C1)CC2
InChIInChI=1S/C16H27N5O/c1-12(2)15-18-17-14-6-8-20(9-10-21(14)15)16(22)13-5-4-7-19(3)11-13/h12-13H,4-11H2,1-3H3
InChIKeyUIFRKRQDRAIGTF-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.13
Rot. Bonds2

About (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (PubChem CID 45201665) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
PubChem CID45201665
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)C1CCCN(C)C1)CC2
InChIInChI=1S/C16H27N5O/c1-12(2)15-18-17-14-6-8-20(9-10-21(14)15)16(22)13-5-4-7-19(3)11-13/h12-13H,4-11H2,1-3H3
InChIKeyUIFRKRQDRAIGTF-UHFFFAOYSA-N
XLogP1.13
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (CID 45201665) is (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is CC(C)c1nnc2n1CCN(C(=O)C1CCCN(C)C1)CC2.
What is the InChIKey of (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The InChIKey is UIFRKRQDRAIGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-12(2)15-18-17-14-6-8-20(9-10-21(14)15)16(22)13-5-4-7-19(3)11-13/h12-13H,4-11H2,1-3H3.
What are the key properties of (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
(1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone has a molecular weight of 305.43 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 45201665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).