5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C26H26N8O2 — CID 90408548

IUPAC5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1CCc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(CN)cc3)c2n1
InChIInChI=1S/C26H26N8O2/c1-33(14-18-11-8-16-4-2-3-5-20(16)36-18)26-29-13-19-22-21(23(28)32-31-22)25(35)34(24(19)30-26)17-9-6-15(12-27)7-10-17/h2-7,9-10,13,18H,8,11-12,14,27H2,1H3,(H3,28,31,32)/t18-/m1/s1
InChIKeyQZCOKWBFGXJMII-GOSISDBHSA-N
MW482.55 g/mol
LogP2.53
Rot. Bonds5

About 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408548) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408548
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1CCc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(CN)cc3)c2n1
InChIInChI=1S/C26H26N8O2/c1-33(14-18-11-8-16-4-2-3-5-20(16)36-18)26-29-13-19-22-21(23(28)32-31-22)25(35)34(24(19)30-26)17-9-6-15(12-27)7-10-17/h2-7,9-10,13,18H,8,11-12,14,27H2,1H3,(H3,28,31,32)/t18-/m1/s1
InChIKeyQZCOKWBFGXJMII-GOSISDBHSA-N
XLogP2.53
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408548) is 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(C[C@H]1CCc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(CN)cc3)c2n1.
What is the InChIKey of 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is QZCOKWBFGXJMII-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-33(14-18-11-8-16-4-2-3-5-20(16)36-18)26-29-13-19-22-21(23(28)32-31-22)25(35)34(24(19)30-26)17-9-6-15(12-27)7-10-17/h2-7,9-10,13,18H,8,11-12,14,27H2,1H3,(H3,28,31,32)/t18-/m1/s1.
What are the key properties of 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 482.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[4-(aminomethyl)phenyl]-11-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).