(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone

C13H21N5O — CID 79354236

IUPAC(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone
SMILESCN1CCCN(C(=O)C2Cc3nc[nH]c3CN2)CC1
InChIInChI=1S/C13H21N5O/c1-17-3-2-4-18(6-5-17)13(19)11-7-10-12(8-14-11)16-9-15-10/h9,11,14H,2-8H2,1H3,(H,15,16)
InChIKeyPXYPCWXKEQIZOR-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.41
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone (PubChem CID 79354236) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone
PubChem CID79354236
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone
SMILESCN1CCCN(C(=O)C2Cc3nc[nH]c3CN2)CC1
InChIInChI=1S/C13H21N5O/c1-17-3-2-4-18(6-5-17)13(19)11-7-10-12(8-14-11)16-9-15-10/h9,11,14H,2-8H2,1H3,(H,15,16)
InChIKeyPXYPCWXKEQIZOR-UHFFFAOYSA-N
XLogP-0.41
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone (CID 79354236) is (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone is CN1CCCN(C(=O)C2Cc3nc[nH]c3CN2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone?
The InChIKey is PXYPCWXKEQIZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-17-3-2-4-18(6-5-17)13(19)11-7-10-12(8-14-11)16-9-15-10/h9,11,14H,2-8H2,1H3,(H,15,16).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone has a molecular weight of 263.34 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone is sourced from PubChem (CID 79354236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).