N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

C60H78N12O4 — CID 42629237

IUPACN-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIInChI=1S/C60H78N12O4/c73-55(21-35-69-27-5-6-28-69)63-43-13-17-47-51(39-43)67-52-40-44(64-56(74)22-36-70-29-7-8-30-70)14-18-48(52)59(47)61-25-3-1-2-4-26-62-60-49-19-15-45(65-57(75)23-37-71-31-9-10-32-71)41-53(49)68-54-42-46(16-20-50(54)60)66-58(76)24-38-72-33-11-12-34-72/h13-20,39-42H,1-12,21-38H2,(H,61,67)(H,62,68)(H,63,73)(H,64,74)(H,65,75)(H,66,76)
InChIKeyTWCBOAVRBRADEX-UHFFFAOYSA-N
MW1031.36 g/mol
LogP9.87
Rot. Bonds25

About N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 42629237) has the molecular formula C60H78N12O4 and a molecular weight of 1031.36 g/mol. Its IUPAC name is N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID42629237
Molecular FormulaC60H78N12O4
Molecular Weight1031.36 g/mol
Exact Mass1030.63
IUPAC NameN-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIInChI=1S/C60H78N12O4/c73-55(21-35-69-27-5-6-28-69)63-43-13-17-47-51(39-43)67-52-40-44(64-56(74)22-36-70-29-7-8-30-70)14-18-48(52)59(47)61-25-3-1-2-4-26-62-60-49-19-15-45(65-57(75)23-37-71-31-9-10-32-71)41-53(49)68-54-42-46(16-20-50(54)60)66-58(76)24-38-72-33-11-12-34-72/h13-20,39-42H,1-12,21-38H2,(H,61,67)(H,62,68)(H,63,73)(H,64,74)(H,65,75)(H,66,76)
InChIKeyTWCBOAVRBRADEX-UHFFFAOYSA-N
XLogP9.87
TPSA179.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.36
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (CID 42629237) is N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1.
What is the InChIKey of N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is TWCBOAVRBRADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N12O4/c73-55(21-35-69-27-5-6-28-69)63-43-13-17-47-51(39-43)67-52-40-44(64-56(74)22-36-70-29-7-8-30-70)14-18-48(52)59(47)61-25-3-1-2-4-26-62-60-49-19-15-45(65-57(75)23-37-71-31-9-10-32-71)41-53(49)68-54-42-46(16-20-50(54)60)66-58(76)24-38-72-33-11-12-34-72/h13-20,39-42H,1-12,21-38H2,(H,61,67)(H,62,68)(H,63,73)(H,64,74)(H,65,75)(H,66,76).
What are the key properties of N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 1031.36 g/mol, XLogP of 9.87, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[6-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]hexylamino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 42629237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).