4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one

C27H30N8O — CID 20874868

IUPAC4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2C)c1
InChIInChI=1S/C27H30N8O/c1-18-8-6-9-21(16-18)33-15-14-32(17-19(33)2)25(36)13-7-12-24-29-30-27-34(24)23-11-5-4-10-22(23)26-28-20(3)31-35(26)27/h4-6,8-11,16,19H,7,12-15,17H2,1-3H3
InChIKeyHBIBEORKYPFEKS-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.60
Rot. Bonds5

About 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one

4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 20874868) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one
PubChem CID20874868
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2C)c1
InChIInChI=1S/C27H30N8O/c1-18-8-6-9-21(16-18)33-15-14-32(17-19(33)2)25(36)13-7-12-24-29-30-27-34(24)23-11-5-4-10-22(23)26-28-20(3)31-35(26)27/h4-6,8-11,16,19H,7,12-15,17H2,1-3H3
InChIKeyHBIBEORKYPFEKS-UHFFFAOYSA-N
XLogP3.60
TPSA83.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874861
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 20874869
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-(2-phenylethyl)butanamide
CID 6619901
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874920
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874882
1-[4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanoyl]piperidine-4-carboxamide
CID 20874881
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 98610666
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874921
1-(4-benzylpiperidin-1-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874905
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874906
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one (CID 20874868) is 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one is Cc1cccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2C)c1.
What is the InChIKey of 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is HBIBEORKYPFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-18-8-6-9-21(16-18)33-15-14-32(17-19(33)2)25(36)13-7-12-24-29-30-27-34(24)23-11-5-4-10-22(23)26-28-20(3)31-35(26)27/h4-6,8-11,16,19H,7,12-15,17H2,1-3H3.
What are the key properties of 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 482.59 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 20874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).