(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C22H30N4O — CID 124976285

IUPAC(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1(C(=O)N2CCNC[C@@H](Cc3ccnc4cccnc34)C2)CCCCC1
InChIInChI=1S/C22H30N4O/c1-22(8-3-2-4-9-22)21(27)26-13-12-23-15-17(16-26)14-18-7-11-24-19-6-5-10-25-20(18)19/h5-7,10-11,17,23H,2-4,8-9,12-16H2,1H3/t17-/m1/s1
InChIKeyLEGPGLWXPQQWQO-QGZVFWFLSA-N
MW366.51 g/mol
LogP3.19
Rot. Bonds3

About (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 124976285) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID124976285
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1(C(=O)N2CCNC[C@@H](Cc3ccnc4cccnc34)C2)CCCCC1
InChIInChI=1S/C22H30N4O/c1-22(8-3-2-4-9-22)21(27)26-13-12-23-15-17(16-26)14-18-7-11-24-19-6-5-10-25-20(18)19/h5-7,10-11,17,23H,2-4,8-9,12-16H2,1H3/t17-/m1/s1
InChIKeyLEGPGLWXPQQWQO-QGZVFWFLSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 124976285) is (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is CC1(C(=O)N2CCNC[C@@H](Cc3ccnc4cccnc34)C2)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LEGPGLWXPQQWQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(8-3-2-4-9-22)21(27)26-13-12-23-15-17(16-26)14-18-7-11-24-19-6-5-10-25-20(18)19/h5-7,10-11,17,23H,2-4,8-9,12-16H2,1H3/t17-/m1/s1.
What are the key properties of (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)-[(6R)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 124976285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).