15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one

C25H25N7O2 — CID 90431810

IUPAC15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2c3c(ccn3C(=O)c3ccccc3N2)n1
InChIInChI=1S/C25H25N7O2/c1-30-11-13-31(14-12-30)16-7-8-19(21(15-16)34-2)27-25-28-20-9-10-32-22(20)23(29-25)26-18-6-4-3-5-17(18)24(32)33/h3-10,15H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyAEPYDBQIXWKGOV-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.68
Rot. Bonds4

About 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one

15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one (PubChem CID 90431810) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one.

Molecular Properties

Compound Name15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
PubChem CID90431810
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2c3c(ccn3C(=O)c3ccccc3N2)n1
InChIInChI=1S/C25H25N7O2/c1-30-11-13-31(14-12-30)16-7-8-19(21(15-16)34-2)27-25-28-20-9-10-32-22(20)23(29-25)26-18-6-4-3-5-17(18)24(32)33/h3-10,15H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyAEPYDBQIXWKGOV-UHFFFAOYSA-N
XLogP3.68
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one with MolForge

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Related Compounds

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 130427069
methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
CID 134303365
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
CID 155313014
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130

Frequently Asked Questions

What is the IUPAC name of 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The IUPAC name of 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one (CID 90431810) is 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one.
What is the SMILES notation for 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The canonical SMILES for 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2c3c(ccn3C(=O)c3ccccc3N2)n1.
What is the InChIKey of 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The InChIKey is AEPYDBQIXWKGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-30-11-13-31(14-12-30)16-7-8-19(21(15-16)34-2)27-25-28-20-9-10-32-22(20)23(29-25)26-18-6-4-3-5-17(18)24(32)33/h3-10,15H,11-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one has a molecular weight of 455.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one is sourced from PubChem (CID 90431810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).