propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate

C21H23BrN4O4 — CID 177441613

IUPACpropan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)c1c(-c2ccccc2)nc2cc(Br)ccn12
InChIInChI=1S/C21H23BrN4O4/c1-13(2)29-20(27)24-26(21(28)30-14(3)4)19-18(15-8-6-5-7-9-15)23-17-12-16(22)10-11-25(17)19/h5-14H,1-4H3,(H,24,27)
InChIKeyZMFIRAQLDNDYNX-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.16
Rot. Bonds4

About propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 177441613) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID177441613
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Namepropan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)c1c(-c2ccccc2)nc2cc(Br)ccn12
InChIInChI=1S/C21H23BrN4O4/c1-13(2)29-20(27)24-26(21(28)30-14(3)4)19-18(15-8-6-5-7-9-15)23-17-12-16(22)10-11-25(17)19/h5-14H,1-4H3,(H,24,27)
InChIKeyZMFIRAQLDNDYNX-UHFFFAOYSA-N
XLogP5.16
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)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 propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate (CID 177441613) is propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate is CC(C)OC(=O)NN(C(=O)OC(C)C)c1c(-c2ccccc2)nc2cc(Br)ccn12.
What is the InChIKey of propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is ZMFIRAQLDNDYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-13(2)29-20(27)24-26(21(28)30-14(3)4)19-18(15-8-6-5-7-9-15)23-17-12-16(22)10-11-25(17)19/h5-14H,1-4H3,(H,24,27).
What are the key properties of propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 475.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(7-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 177441613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).