4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine

C37H40N6O — CID 139214307

IUPAC4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine
SMILESCOC(CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1)c1cccc2c(N)c3ccccc3nc12
InChIInChI=1S/C37H40N6O/c1-44-34(29-13-8-14-30-35(38)26-10-2-5-15-31(26)41-37(29)30)18-21-43-24-22-42(23-25-43)20-9-19-39-36-27-11-3-6-16-32(27)40-33-17-7-4-12-28(33)36/h2-8,10-17,34H,9,18-25H2,1H3,(H2,38,41)(H,39,40)
InChIKeyAXKCWHKSLMCHQS-UHFFFAOYSA-N
MW584.77 g/mol
LogP6.87
Rot. Bonds10

About 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine

4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine (PubChem CID 139214307) has the molecular formula C37H40N6O and a molecular weight of 584.77 g/mol. Its IUPAC name is 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine.

Molecular Properties

Compound Name4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine
PubChem CID139214307
Molecular FormulaC37H40N6O
Molecular Weight584.77 g/mol
Exact Mass584.33
IUPAC Name4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine
SMILESCOC(CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1)c1cccc2c(N)c3ccccc3nc12
InChIInChI=1S/C37H40N6O/c1-44-34(29-13-8-14-30-35(38)26-10-2-5-15-31(26)41-37(29)30)18-21-43-24-22-42(23-25-43)20-9-19-39-36-27-11-3-6-16-32(27)40-33-17-7-4-12-28(33)36/h2-8,10-17,34H,9,18-25H2,1H3,(H2,38,41)(H,39,40)
InChIKeyAXKCWHKSLMCHQS-UHFFFAOYSA-N
XLogP6.87
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 71653557
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]acridin-9-amine
CID 44531380
N-[4-(4-ethylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531415
N-[4-(4-propan-2-ylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531421
N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
N-(2-piperidin-1-ylethyl)acridin-9-amine
CID 4976664
N-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 110432415
2-N-ethyl-3-morpholin-4-ylquinoline-2,4-diamine
CID 14986017
N-(9-morpholin-4-ylnonyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 54768920
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
CID 130345769

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine?
The IUPAC name of 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine (CID 139214307) is 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine.
What is the SMILES notation for 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine?
The canonical SMILES for 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine is COC(CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1)c1cccc2c(N)c3ccccc3nc12.
What is the InChIKey of 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine?
The InChIKey is AXKCWHKSLMCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O/c1-44-34(29-13-8-14-30-35(38)26-10-2-5-15-31(26)41-37(29)30)18-21-43-24-22-42(23-25-43)20-9-19-39-36-27-11-3-6-16-32(27)40-33-17-7-4-12-28(33)36/h2-8,10-17,34H,9,18-25H2,1H3,(H2,38,41)(H,39,40).
What are the key properties of 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine?
4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine has a molecular weight of 584.77 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]-1-methoxypropyl]acridin-9-amine is sourced from PubChem (CID 139214307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).