tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate

C27H28N4O4 — CID 10322576

IUPACtert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate
SMILESCNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyPULGKOWKDAKQKY-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate

tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate (PubChem CID 10322576) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate
PubChem CID10322576
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nametert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate
SMILESCNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyPULGKOWKDAKQKY-UHFFFAOYSA-N
XLogP6.33
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate (CID 10322576) is tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate is CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate?
The InChIKey is PULGKOWKDAKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate?
tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate has a molecular weight of 472.55 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate is sourced from PubChem (CID 10322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).