7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C16H18ClN3O — CID 122183623

IUPAC7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.Nc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1
InChIInChI=1S/C16H17N3O.ClH/c17-14-6-4-10-2-1-3-12(13(10)8-15(14)20)11-5-7-16(18)19-9-11;/h1-3,5,7,9,14H,4,6,8,17H2,(H2,18,19);1H
InChIKeyCJQGSZAODZAYIS-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.14
Rot. Bonds1

About 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 122183623) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID122183623
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.Nc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1
InChIInChI=1S/C16H17N3O.ClH/c17-14-6-4-10-2-1-3-12(13(10)8-15(14)20)11-5-7-16(18)19-9-11;/h1-3,5,7,9,14H,4,6,8,17H2,(H2,18,19);1H
InChIKeyCJQGSZAODZAYIS-UHFFFAOYSA-N
XLogP2.14
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 122183623) is 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.Nc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1.
What is the InChIKey of 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is CJQGSZAODZAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O.ClH/c17-14-6-4-10-2-1-3-12(13(10)8-15(14)20)11-5-7-16(18)19-9-11;/h1-3,5,7,9,14H,4,6,8,17H2,(H2,18,19);1H.
What are the key properties of 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(6-amino-3-pyridinyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 122183623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).