N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide

C41H49N9O2 — CID 10963558

IUPACN-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4cc23)c2cc3ccccc3nc12
InChIInChI=1S/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)
InChIKeyMKKRFWJUNMWXNX-UHFFFAOYSA-N
MW699.90 g/mol
LogP5.13
Rot. Bonds16

About N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide (PubChem CID 10963558) has the molecular formula C41H49N9O2 and a molecular weight of 699.90 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide
PubChem CID10963558
Molecular FormulaC41H49N9O2
Molecular Weight699.90 g/mol
Exact Mass699.40
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4cc23)c2cc3ccccc3nc12
InChIInChI=1S/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)
InChIKeyMKKRFWJUNMWXNX-UHFFFAOYSA-N
XLogP5.13
TPSA117.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(Dimethylamino)ethyl)acridine-4-carboxamide
CID 107805
XR 5944
CID 439035
9-amino-N-(3-(dimethylamino)propyl)acridine-4-carboxamide
CID 150238
SN-28049
CID 9862688
N-((4-dimethylamino)butyl)-9-aminoacridine-4-carboxamide
CID 124660
1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CID 128904
9-Amino-N-(2-(dimethylamino)ethyl)-4-acridinecarboxamide
CID 128962
Indolyl quinolinone deriv. 10
CID 5329376
Indolyl quinolinone deriv. 11
CID 5329377
XR-9577
CID 15950351
4-[(2,6-Dimethylbenzyl)amino]-2-Methylquinoline-8-Carboxamide
CID 91827500
4-Acridinecarboxamide, 9-amino-N-[2-(dimethylamino)ethyl]-5-methyl-
CID 150223

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide (CID 10963558) is N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide is CN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4cc23)c2cc3ccccc3nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide?
The InChIKey is MKKRFWJUNMWXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide has a molecular weight of 699.90 g/mol, XLogP of 5.13, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide is sourced from PubChem (CID 10963558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).