3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine

C24H28N4O2 — CID 156844677

IUPAC3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine
SMILESCc1ncc(-c2ccc3c(c2)COc2nc(N(C)C4CCCCC(N)C4)ccc2-3)o1
InChIInChI=1S/C24H28N4O2/c1-15-26-13-22(30-15)16-7-8-20-17(11-16)14-29-24-21(20)9-10-23(27-24)28(2)19-6-4-3-5-18(25)12-19/h7-11,13,18-19H,3-6,12,14,25H2,1-2H3
InChIKeyXHVBCMYJRWVHIE-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.70
Rot. Bonds3

About 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine

3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine (PubChem CID 156844677) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine
PubChem CID156844677
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine
SMILESCc1ncc(-c2ccc3c(c2)COc2nc(N(C)C4CCCCC(N)C4)ccc2-3)o1
InChIInChI=1S/C24H28N4O2/c1-15-26-13-22(30-15)16-7-8-20-17(11-16)14-29-24-21(20)9-10-23(27-24)28(2)19-6-4-3-5-18(25)12-19/h7-11,13,18-19H,3-6,12,14,25H2,1-2H3
InChIKeyXHVBCMYJRWVHIE-UHFFFAOYSA-N
XLogP4.70
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine 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 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine (CID 156844677) is 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine is Cc1ncc(-c2ccc3c(c2)COc2nc(N(C)C4CCCCC(N)C4)ccc2-3)o1.
What is the InChIKey of 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine?
The InChIKey is XHVBCMYJRWVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-15-26-13-22(30-15)16-7-8-20-17(11-16)14-29-24-21(20)9-10-23(27-24)28(2)19-6-4-3-5-18(25)12-19/h7-11,13,18-19H,3-6,12,14,25H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine?
3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine has a molecular weight of 404.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]cycloheptane-1,3-diamine is sourced from PubChem (CID 156844677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).