tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate

C25H27N5O3 — CID 165371373

IUPACtert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)OC(C)(C)C)C4)nc3)cc21
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-17-10-18(11-17)32-23-27-12-16(13-28-23)15-5-6-19-20-14-26-8-7-21(20)30(4)22(19)9-15/h5-9,12-14,17-18H,10-11H2,1-4H3,(H,29,31)
InChIKeyNWQGMWSBCBKNJD-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate

tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate (PubChem CID 165371373) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate
PubChem CID165371373
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Nametert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)OC(C)(C)C)C4)nc3)cc21
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-17-10-18(11-17)32-23-27-12-16(13-28-23)15-5-6-19-20-14-26-8-7-21(20)30(4)22(19)9-15/h5-9,12-14,17-18H,10-11H2,1-4H3,(H,29,31)
InChIKeyNWQGMWSBCBKNJD-UHFFFAOYSA-N
XLogP4.62
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate 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 tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate (CID 165371373) is tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)OC(C)(C)C)C4)nc3)cc21.
What is the InChIKey of tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate?
The InChIKey is NWQGMWSBCBKNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-17-10-18(11-17)32-23-27-12-16(13-28-23)15-5-6-19-20-14-26-8-7-21(20)30(4)22(19)9-15/h5-9,12-14,17-18H,10-11H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate?
tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 165371373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).