4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile

C25H30N4O2 — CID 130345769

IUPAC4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
SMILESCOc1cc2c(NCCCC#N)c3ccccc3nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H30N4O2/c1-30-23-17-20-22(18-24(23)31-16-8-15-29-13-6-7-14-29)28-21-10-3-2-9-19(21)25(20)27-12-5-4-11-26/h2-3,9-10,17-18H,4-8,12-16H2,1H3,(H,27,28)
InChIKeyZNHGLEJFNKIISV-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.98
Rot. Bonds10

About 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile

4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile (PubChem CID 130345769) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
PubChem CID130345769
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
SMILESCOc1cc2c(NCCCC#N)c3ccccc3nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H30N4O2/c1-30-23-17-20-22(18-24(23)31-16-8-15-29-13-6-7-14-29)28-21-10-3-2-9-19(21)25(20)27-12-5-4-11-26/h2-3,9-10,17-18H,4-8,12-16H2,1H3,(H,27,28)
InChIKeyZNHGLEJFNKIISV-UHFFFAOYSA-N
XLogP4.98
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]propan-1-ol
CID 130345683
2-methoxy-N-methyl-3-(3-piperidin-1-ylpropoxy)acridin-9-amine
CID 130345795
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 137479063
N-[(2S)-butan-2-yl]-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345832
1-ethyl-4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one
CID 130345883
8-methoxy-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridin-10-amine
CID 130345803
3-[3-(3-fluoroazetidin-1-yl)propoxy]-2-methoxy-N-methylacridin-9-amine
CID 130345733
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one
CID 130345878
10-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridine
CID 137479056
1-[[7-methoxy-8-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,8]naphthyridin-5-yl]amino]-2-methylpropan-2-ol
CID 137478957
2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345934

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile?
The IUPAC name of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile (CID 130345769) is 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile?
The canonical SMILES for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile is COc1cc2c(NCCCC#N)c3ccccc3nc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile?
The InChIKey is ZNHGLEJFNKIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-30-23-17-20-22(18-24(23)31-16-8-15-29-13-6-7-14-29)28-21-10-3-2-9-19(21)25(20)27-12-5-4-11-26/h2-3,9-10,17-18H,4-8,12-16H2,1H3,(H,27,28).
What are the key properties of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile?
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile has a molecular weight of 418.54 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile is sourced from PubChem (CID 130345769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).