[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate

C22H24ClN3O3 — CID 137478970

IUPAC[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate
SMILESCNc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC=O)c12
InChIInChI=1S/C22H24ClN3O3/c1-24-21-15-7-2-3-8-16(15)25-17-13-18(20(23)22(19(17)21)29-14-27)28-12-6-11-26-9-4-5-10-26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,24,25)
InChIKeyOTHNIDYDHXVAAN-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.48
Rot. Bonds8

About [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate

[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate (PubChem CID 137478970) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate.

Molecular Properties

Compound Name[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate
PubChem CID137478970
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate
SMILESCNc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC=O)c12
InChIInChI=1S/C22H24ClN3O3/c1-24-21-15-7-2-3-8-16(15)25-17-13-18(20(23)22(19(17)21)29-14-27)28-12-6-11-26-9-4-5-10-26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,24,25)
InChIKeyOTHNIDYDHXVAAN-UHFFFAOYSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate
CID 137479002
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
3-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]propan-1-ol
CID 130345683
3-[3-(3-fluoroazetidin-1-yl)propoxy]-2-methoxy-N-methylacridin-9-amine
CID 130345733
cis-(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentan-1-ol
CID 137479021
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
10-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridine
CID 137479056
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
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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate?
The IUPAC name of [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate (CID 137478970) is [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate.
What is the SMILES notation for [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate?
The canonical SMILES for [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate is CNc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC=O)c12.
What is the InChIKey of [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate?
The InChIKey is OTHNIDYDHXVAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-24-21-15-7-2-3-8-16(15)25-17-13-18(20(23)22(19(17)21)29-14-27)28-12-6-11-26-9-4-5-10-26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,24,25).
What are the key properties of [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate?
[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate has a molecular weight of 413.91 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate is sourced from PubChem (CID 137478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).