2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol

C20H19N7O3 — CID 166765590

IUPAC2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol
SMILESCOC(O)C(C)(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H19N7O3/c1-20(18(28)29-2,12-7-4-3-5-8-12)26-11-13-15(24-26)23-19(21)27-17(13)22-16(25-27)14-9-6-10-30-14/h3-11,18,28H,1-2H3,(H2,21,23,24)
InChIKeyVIABKEGFHIWEIE-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.04
Rot. Bonds5

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol (PubChem CID 166765590) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol
PubChem CID166765590
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol
SMILESCOC(O)C(C)(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H19N7O3/c1-20(18(28)29-2,12-7-4-3-5-8-12)26-11-13-15(24-26)23-19(21)27-17(13)22-16(25-27)14-9-6-10-30-14/h3-11,18,28H,1-2H3,(H2,21,23,24)
InChIKeyVIABKEGFHIWEIE-UHFFFAOYSA-N
XLogP2.04
TPSA129.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10587109
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-3-methylbutanoic acid
CID 146327882
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate
CID 146327842
4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 57402117
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol
CID 21220573
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-(4-methoxyphenyl)propanoic acid
CID 146186389
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol
CID 21220583
4-(furan-2-yl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-amine
CID 14458845
(2R)-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-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
CID 150672752
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-[(1S,2R)-2-hydroxycyclohexyl]-2-phenylpropanamide
CID 151465576
methyl 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-(2-methoxyphenyl)propanoate
CID 146327768

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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol?
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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol (CID 166765590) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol.
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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol?
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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol is COC(O)C(C)(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.
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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol?
The InChIKey is VIABKEGFHIWEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-20(18(28)29-2,12-7-4-3-5-8-12)26-11-13-15(24-26)23-19(21)27-17(13)22-16(25-27)14-9-6-10-30-14/h3-11,18,28H,1-2H3,(H2,21,23,24).
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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol?
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol has a molecular weight of 405.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol is sourced from PubChem (CID 166765590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).