N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide

C43H54N8O4 — CID 143501073

IUPACN-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide
SMILESCc1cccc2c(N3CCNCC3)ccc(C(=O)N(C=O)CCN(C)CCCN(C)CCN3C(=O)c4cccc5c(N6CCN(C)CC6)ccc(c45)C3=O)c12
InChIInChI=1S/C43H54N8O4/c1-31-8-5-9-32-37(48-20-16-44-17-21-48)14-12-35(39(31)32)41(53)50(30-52)28-24-45(2)18-7-19-46(3)25-29-51-42(54)34-11-6-10-33-38(49-26-22-47(4)23-27-49)15-13-36(40(33)34)43(51)55/h5-6,8-15,30,44H,7,16-29H2,1-4H3
InChIKeyIDSXDQYUIBRKKF-UHFFFAOYSA-N
MW746.96 g/mol
LogP3.61
Rot. Bonds14

About N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide

N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide (PubChem CID 143501073) has the molecular formula C43H54N8O4 and a molecular weight of 746.96 g/mol. Its IUPAC name is N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide
PubChem CID143501073
Molecular FormulaC43H54N8O4
Molecular Weight746.96 g/mol
Exact Mass746.43
IUPAC NameN-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide
SMILESCc1cccc2c(N3CCNCC3)ccc(C(=O)N(C=O)CCN(C)CCCN(C)CCN3C(=O)c4cccc5c(N6CCN(C)CC6)ccc(c45)C3=O)c12
InChIInChI=1S/C43H54N8O4/c1-31-8-5-9-32-37(48-20-16-44-17-21-48)14-12-35(39(31)32)41(53)50(30-52)28-24-45(2)18-7-19-46(3)25-29-51-42(54)34-11-6-10-33-38(49-26-22-47(4)23-27-49)15-13-36(40(33)34)43(51)55/h5-6,8-15,30,44H,7,16-29H2,1-4H3
InChIKeyIDSXDQYUIBRKKF-UHFFFAOYSA-N
XLogP3.61
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide?
The IUPAC name of N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide (CID 143501073) is N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide.
What is the SMILES notation for N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide?
The canonical SMILES for N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide is Cc1cccc2c(N3CCNCC3)ccc(C(=O)N(C=O)CCN(C)CCCN(C)CCN3C(=O)c4cccc5c(N6CCN(C)CC6)ccc(c45)C3=O)c12.
What is the InChIKey of N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide?
The InChIKey is IDSXDQYUIBRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O4/c1-31-8-5-9-32-37(48-20-16-44-17-21-48)14-12-35(39(31)32)41(53)50(30-52)28-24-45(2)18-7-19-46(3)25-29-51-42(54)34-11-6-10-33-38(49-26-22-47(4)23-27-49)15-13-36(40(33)34)43(51)55/h5-6,8-15,30,44H,7,16-29H2,1-4H3.
What are the key properties of N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide?
N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide has a molecular weight of 746.96 g/mol, XLogP of 3.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-8-methyl-N-[2-[methyl-[3-[methyl-[2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]amino]propyl]amino]ethyl]-4-piperazin-1-ylnaphthalene-1-carboxamide is sourced from PubChem (CID 143501073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).