2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid

C23H27N3O4 — CID 130345731

IUPAC2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
SMILESCOc1cc2c(NCC(=O)O)c3ccccc3nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H27N3O4/c1-29-20-13-17-19(14-21(20)30-12-6-11-26-9-4-5-10-26)25-18-8-3-2-7-16(18)23(17)24-15-22(27)28/h2-3,7-8,13-14H,4-6,9-12,15H2,1H3,(H,24,25)(H,27,28)
InChIKeyJXPRPAAEJJILNT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.76
Rot. Bonds9

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

2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid (PubChem CID 130345731) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
PubChem CID130345731
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
SMILESCOc1cc2c(NCC(=O)O)c3ccccc3nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H27N3O4/c1-29-20-13-17-19(14-21(20)30-12-6-11-26-9-4-5-10-26)25-18-8-3-2-7-16(18)23(17)24-15-22(27)28/h2-3,7-8,13-14H,4-6,9-12,15H2,1H3,(H,24,25)(H,27,28)
InChIKeyJXPRPAAEJJILNT-UHFFFAOYSA-N
XLogP3.76
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
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
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
CID 130345769
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
2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345934
1-ethyl-4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one
CID 130345883
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one
CID 130345878
1-[[7-methoxy-8-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,8]naphthyridin-5-yl]amino]-2-methylpropan-2-ol
CID 137478957
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 130345877
3-[3-(3-fluoroazetidin-1-yl)propoxy]-2-methoxy-N-methylacridin-9-amine
CID 130345733
10-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridine
CID 137479056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid?
The IUPAC name of 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid (CID 130345731) is 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid is COc1cc2c(NCC(=O)O)c3ccccc3nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid?
The InChIKey is JXPRPAAEJJILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-20-13-17-19(14-21(20)30-12-6-11-26-9-4-5-10-26)25-18-8-3-2-7-16(18)23(17)24-15-22(27)28/h2-3,7-8,13-14H,4-6,9-12,15H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid?
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid is sourced from PubChem (CID 130345731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).