4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C20H21N7O — CID 155747209

IUPAC4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1ccc(CCCn2ncc3c2nc(N)n2nc(C4=CCCO4)nc32)cc1
InChIInChI=1S/C20H21N7O/c1-13-6-8-14(9-7-13)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-28-16)25-27(19)20(21)24-18/h5-9,12H,2-4,10-11H2,1H3,(H2,21,24)
InChIKeyYJSZATSIURDDPD-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.76
Rot. Bonds5

About 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 155747209) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID155747209
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1ccc(CCCn2ncc3c2nc(N)n2nc(C4=CCCO4)nc32)cc1
InChIInChI=1S/C20H21N7O/c1-13-6-8-14(9-7-13)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-28-16)25-27(19)20(21)24-18/h5-9,12H,2-4,10-11H2,1H3,(H2,21,24)
InChIKeyYJSZATSIURDDPD-UHFFFAOYSA-N
XLogP2.76
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 155747209) is 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1ccc(CCCn2ncc3c2nc(N)n2nc(C4=CCCO4)nc32)cc1.
What is the InChIKey of 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is YJSZATSIURDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-13-6-8-14(9-7-13)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-28-16)25-27(19)20(21)24-18/h5-9,12H,2-4,10-11H2,1H3,(H2,21,24).
What are the key properties of 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 375.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 155747209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).