3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol

C24H26N8O4 — CID 156550852

IUPAC3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol
SMILESCOc1cccc(C(C)(CNCC2(O)COC2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)c1
InChIInChI=1S/C24H26N8O4/c1-23(11-26-12-24(33)13-35-14-24,15-5-3-6-16(9-15)34-2)32-21-17(10-27-32)20-28-19(18-7-4-8-36-18)30-31(20)22(25)29-21/h3-10,26,33H,11-14H2,1-2H3,(H2,25,29)
InChIKeyKAOJTSGKWIVQCC-UHFFFAOYSA-N
MW490.52 g/mol
LogP1.44
Rot. Bonds8

About 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol

3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol (PubChem CID 156550852) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol
PubChem CID156550852
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol
SMILESCOc1cccc(C(C)(CNCC2(O)COC2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)c1
InChIInChI=1S/C24H26N8O4/c1-23(11-26-12-24(33)13-35-14-24,15-5-3-6-16(9-15)34-2)32-21-17(10-27-32)20-28-19(18-7-4-8-36-18)30-31(20)22(25)29-21/h3-10,26,33H,11-14H2,1-2H3,(H2,25,29)
InChIKeyKAOJTSGKWIVQCC-UHFFFAOYSA-N
XLogP1.44
TPSA150.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol?
The IUPAC name of 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol (CID 156550852) is 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol.
What is the SMILES notation for 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol?
The canonical SMILES for 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol is COc1cccc(C(C)(CNCC2(O)COC2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)c1.
What is the InChIKey of 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol?
The InChIKey is KAOJTSGKWIVQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-23(11-26-12-24(33)13-35-14-24,15-5-3-6-16(9-15)34-2)32-21-17(10-27-32)20-28-19(18-7-4-8-36-18)30-31(20)22(25)29-21/h3-10,26,33H,11-14H2,1-2H3,(H2,25,29).
What are the key properties of 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol?
3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol has a molecular weight of 490.52 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[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]-2-(3-methoxyphenyl)propyl]amino]methyl]oxetan-3-ol is sourced from PubChem (CID 156550852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).