[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

C24H28ClN5O — CID 36716903

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C24H28ClN5O/c1-17-14-20(22-23(26-17)30-9-4-2-3-8-21(30)27-22)24(31)29-12-10-28(11-13-29)16-18-6-5-7-19(25)15-18/h5-7,14-15H,2-4,8-13,16H2,1H3
InChIKeyAMDZTVOQKZUCLP-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.08
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (PubChem CID 36716903) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
PubChem CID36716903
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C24H28ClN5O/c1-17-14-20(22-23(26-17)30-9-4-2-3-8-21(30)27-22)24(31)29-12-10-28(11-13-29)16-18-6-5-7-19(25)15-18/h5-7,14-15H,2-4,8-13,16H2,1H3
InChIKeyAMDZTVOQKZUCLP-UHFFFAOYSA-N
XLogP4.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone with MolForge

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Related Compounds

4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55725700
3-[(3-chlorophenyl)methyl]-7-methyl-1-phenyl-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17251417
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46417236
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
CID 55896888
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 97311083
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912362
1-[(3-chlorophenyl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 45017648
4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 46636746

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (CID 36716903) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The InChIKey is AMDZTVOQKZUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-17-14-20(22-23(26-17)30-9-4-2-3-8-21(30)27-22)24(31)29-12-10-28(11-13-29)16-18-6-5-7-19(25)15-18/h5-7,14-15H,2-4,8-13,16H2,1H3.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone has a molecular weight of 437.98 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is sourced from PubChem (CID 36716903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).