2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide

C24H24N8O5 — CID 155757734

IUPAC2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C24H24N8O5/c1-23(15-6-3-4-7-16(15)35-2,21(33)26-11-24(34)12-36-13-24)32-20-14(10-27-32)19-28-18(17-8-5-9-37-17)30-31(19)22(25)29-20/h3-10,34H,11-13H2,1-2H3,(H2,25,29)(H,26,33)
InChIKeyRJAWFQNMVLNZJL-UHFFFAOYSA-N
MW504.51 g/mol
LogP0.97
Rot. Bonds7

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide (PubChem CID 155757734) has the molecular formula C24H24N8O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
PubChem CID155757734
Molecular FormulaC24H24N8O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C24H24N8O5/c1-23(15-6-3-4-7-16(15)35-2,21(33)26-11-24(34)12-36-13-24)32-20-14(10-27-32)19-28-18(17-8-5-9-37-17)30-31(19)22(25)29-20/h3-10,34H,11-13H2,1-2H3,(H2,25,29)(H,26,33)
InChIKeyRJAWFQNMVLNZJL-UHFFFAOYSA-N
XLogP0.97
TPSA167.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide (CID 155757734) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide is COc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide?
The InChIKey is RJAWFQNMVLNZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O5/c1-23(15-6-3-4-7-16(15)35-2,21(33)26-11-24(34)12-36-13-24)32-20-14(10-27-32)19-28-18(17-8-5-9-37-17)30-31(19)22(25)29-20/h3-10,34H,11-13H2,1-2H3,(H2,25,29)(H,26,33).
What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide?
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide has a molecular weight of 504.51 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 155757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).