3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone

C15H21ClN4O — CID 62236710

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
SMILESNNc1ncc(C(=O)N2CCC3CCCCC3C2)cc1Cl
InChIInChI=1S/C15H21ClN4O/c16-13-7-12(8-18-14(13)19-17)15(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,17H2,(H,18,19)
InChIKeyDXJUZDRZQQVCLQ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.67
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone (PubChem CID 62236710) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
PubChem CID62236710
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
SMILESNNc1ncc(C(=O)N2CCC3CCCCC3C2)cc1Cl
InChIInChI=1S/C15H21ClN4O/c16-13-7-12(8-18-14(13)19-17)15(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,17H2,(H,18,19)
InChIKeyDXJUZDRZQQVCLQ-UHFFFAOYSA-N
XLogP2.67
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-chloro-6-hydrazinyl-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55247680
(5-chloro-6-hydrazinyl-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62233957
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
CID 114922388
(5-chloro-6-hydrazinyl-3-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62890279
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736
[5-chloro-6-(cyclopentylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270710
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[5-chloro-6-(methylamino)-3-pyridinyl]methanone
CID 82752372
[5-chloro-6-(methylamino)-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone
CID 113418732
[5-chloro-6-(ethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 62172223
[5-chloro-6-[(2-methylpyrimidin-5-yl)amino]-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 23725491
[5-chloro-6-(methylamino)-3-pyridinyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63175204

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone (CID 62236710) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone is NNc1ncc(C(=O)N2CCC3CCCCC3C2)cc1Cl.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone?
The InChIKey is DXJUZDRZQQVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c16-13-7-12(8-18-14(13)19-17)15(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,17H2,(H,18,19).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone has a molecular weight of 308.81 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone is sourced from PubChem (CID 62236710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).