4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one

C32H38N8O3 — CID 73347337

IUPAC4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
InChIInChI=1S/C32H38N8O3/c1-36-15-17-38(18-16-36)23-10-12-39(13-11-23)30(41)22-7-8-25(27(19-22)43-3)34-32-33-20-26-29(35-32)40-14-9-21-5-4-6-24(28(21)40)31(42)37(26)2/h4-8,19-20,23H,9-18H2,1-3H3,(H,33,34,35)
InChIKeyUWHQAHZPBAISBU-UHFFFAOYSA-N
MW582.71 g/mol
LogP3.37
Rot. Bonds5

About 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one

4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one (PubChem CID 73347337) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one.

Molecular Properties

Compound Name4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
PubChem CID73347337
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
InChIInChI=1S/C32H38N8O3/c1-36-15-17-38(18-16-36)23-10-12-39(13-11-23)30(41)22-7-8-25(27(19-22)43-3)34-32-33-20-26-29(35-32)40-14-9-21-5-4-6-24(28(21)40)31(42)37(26)2/h4-8,19-20,23H,9-18H2,1-3H3,(H,33,34,35)
InChIKeyUWHQAHZPBAISBU-UHFFFAOYSA-N
XLogP3.37
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The IUPAC name of 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one (CID 73347337) is 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one.
What is the SMILES notation for 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The canonical SMILES for 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C.
What is the InChIKey of 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The InChIKey is UWHQAHZPBAISBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-36-15-17-38(18-16-36)23-10-12-39(13-11-23)30(41)22-7-8-25(27(19-22)43-3)34-32-33-20-26-29(35-32)40-14-9-21-5-4-6-24(28(21)40)31(42)37(26)2/h4-8,19-20,23H,9-18H2,1-3H3,(H,33,34,35).
What are the key properties of 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one has a molecular weight of 582.71 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8-methyl-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one is sourced from PubChem (CID 73347337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).