N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide

C45H58N10O4 — CID 10887304

IUPACN-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
SMILESCc1cccc2cc3c(=O)n(CCN(C)CCCN(C)CCn4cc(C(=O)NCCN(C)C)c5nc6c(C)cccc6cc5c4=O)cc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C45H58N10O4/c1-30-12-9-14-32-26-34-40(48-38(30)32)36(42(56)46-16-20-50(3)4)28-54(44(34)58)24-22-52(7)18-11-19-53(8)23-25-55-29-37(43(57)47-17-21-51(5)6)41-35(45(55)59)27-33-15-10-13-31(2)39(33)49-41/h9-10,12-15,26-29H,11,16-25H2,1-8H3,(H,46,56)(H,47,57)
InChIKeyWAPPFUKLVXORMD-UHFFFAOYSA-N
MW803.02 g/mol
LogP3.57
Rot. Bonds18

About N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide (PubChem CID 10887304) has the molecular formula C45H58N10O4 and a molecular weight of 803.02 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
PubChem CID10887304
Molecular FormulaC45H58N10O4
Molecular Weight803.02 g/mol
Exact Mass802.46
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
SMILESCc1cccc2cc3c(=O)n(CCN(C)CCCN(C)CCn4cc(C(=O)NCCN(C)C)c5nc6c(C)cccc6cc5c4=O)cc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C45H58N10O4/c1-30-12-9-14-32-26-34-40(48-38(30)32)36(42(56)46-16-20-50(3)4)28-54(44(34)58)24-22-52(7)18-11-19-53(8)23-25-55-29-37(43(57)47-17-21-51(5)6)41-35(45(55)59)27-33-15-10-13-31(2)39(33)49-41/h9-10,12-15,26-29H,11,16-25H2,1-8H3,(H,46,56)(H,47,57)
InChIKeyWAPPFUKLVXORMD-UHFFFAOYSA-N
XLogP3.57
TPSA140.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide (CID 10887304) is N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide is Cc1cccc2cc3c(=O)n(CCN(C)CCCN(C)CCn4cc(C(=O)NCCN(C)C)c5nc6c(C)cccc6cc5c4=O)cc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The InChIKey is WAPPFUKLVXORMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O4/c1-30-12-9-14-32-26-34-40(48-38(30)32)36(42(56)46-16-20-50(3)4)28-54(44(34)58)24-22-52(7)18-11-19-53(8)23-25-55-29-37(43(57)47-17-21-51(5)6)41-35(45(55)59)27-33-15-10-13-31(2)39(33)49-41/h9-10,12-15,26-29H,11,16-25H2,1-8H3,(H,46,56)(H,47,57).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide has a molecular weight of 803.02 g/mol, XLogP of 3.57, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-[3-[2-[4-[2-(dimethylamino)ethylcarbamoyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridin-2-yl]ethyl-methylamino]propyl-methylamino]ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide is sourced from PubChem (CID 10887304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).