8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride

C16H17ClN4O — CID 67381414

IUPAC8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(Cn3ccnc3)ccc2c2c1CCCN2
InChIInChI=1S/C16H16N4O.ClH/c21-16-13-2-1-5-18-15(13)12-4-3-11(8-14(12)19-16)9-20-7-6-17-10-20;/h3-4,6-8,10,18H,1-2,5,9H2,(H,19,21);1H
InChIKeyYFMUEXOOVBOORB-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.55
Rot. Bonds2

About 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride

8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride (PubChem CID 67381414) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride.

Molecular Properties

Compound Name8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride
PubChem CID67381414
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(Cn3ccnc3)ccc2c2c1CCCN2
InChIInChI=1S/C16H16N4O.ClH/c21-16-13-2-1-5-18-15(13)12-4-3-11(8-14(12)19-16)9-20-7-6-17-10-20;/h3-4,6-8,10,18H,1-2,5,9H2,(H,19,21);1H
InChIKeyYFMUEXOOVBOORB-UHFFFAOYSA-N
XLogP2.55
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride?
The IUPAC name of 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride (CID 67381414) is 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride.
What is the SMILES notation for 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride?
The canonical SMILES for 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride is Cl.O=c1[nH]c2cc(Cn3ccnc3)ccc2c2c1CCCN2.
What is the InChIKey of 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride?
The InChIKey is YFMUEXOOVBOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.ClH/c21-16-13-2-1-5-18-15(13)12-4-3-11(8-14(12)19-16)9-20-7-6-17-10-20;/h3-4,6-8,10,18H,1-2,5,9H2,(H,19,21);1H.
What are the key properties of 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride?
8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride is sourced from PubChem (CID 67381414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).