6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one

C22H24ClN7O — CID 10048729

IUPAC6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
SMILESCn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIInChI=1S/C22H24ClN7O/c1-27-22(31)20-17(21(23)26-27)15-30-18(20)7-8-19(25-30)24-9-10-28-11-13-29(14-12-28)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,24,25)
InChIKeyNZTHPWQOSONJAR-UHFFFAOYSA-N
MW437.94 g/mol
LogP2.47
Rot. Bonds5

About 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one

6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one (PubChem CID 10048729) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one.

Molecular Properties

Compound Name6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
PubChem CID10048729
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
SMILESCn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIInChI=1S/C22H24ClN7O/c1-27-22(31)20-17(21(23)26-27)15-30-18(20)7-8-19(25-30)24-9-10-28-11-13-29(14-12-28)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,24,25)
InChIKeyNZTHPWQOSONJAR-UHFFFAOYSA-N
XLogP2.47
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one with MolForge

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Related Compounds

8-[4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137175180
8-[4-[2-[4-(3-chlorophenyl)-4-methylpiperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138393341
5-(6-(4-(6-fluoroindolin-1-yl)piperidin-1-yl)pyridazin-3-yl)-N-methylpicolinamide
CID 76321980
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 132218631
3-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-6-phenylpyridine-2-carboxamide
CID 53482334
6-Chloro-11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-4-methyl-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
CID 9982050
6-Chloro-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylamino]-4-methyl-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
CID 10743042
[6-(methylamino)pyridazin-4-yl]-[3-(3-methyl-1H-indol-2-yl)piperidin-1-yl]methanone
CID 118111843
4-amino-N-(3-aminopropyl)-N-methyl-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225122
4-amino-7-pyridin-4-yl-N-(2-pyridin-2-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225340
N-(4-acetamidocyclohexyl)-4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225357
4-amino-N-[3-(methylamino)propyl]-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225514

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one?
The IUPAC name of 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one (CID 10048729) is 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one.
What is the SMILES notation for 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one?
The canonical SMILES for 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one is Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O.
What is the InChIKey of 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one?
The InChIKey is NZTHPWQOSONJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-27-22(31)20-17(21(23)26-27)15-30-18(20)7-8-19(25-30)24-9-10-28-11-13-29(14-12-28)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,24,25).
What are the key properties of 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one?
6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one has a molecular weight of 437.94 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-11-[2-(4-phenylpiperazin-1-yl)ethylamino]-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one is sourced from PubChem (CID 10048729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).