5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H22N8O3 — CID 90409215

IUPAC5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCC(Nc1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1)[C@H]1COc2cc(N)ccc2O1
InChIInChI=1S/C24H22N8O3/c1-12(18-11-34-17-9-13(25)7-8-16(17)35-18)28-24-27-10-15-20-19(21(26)31-30-20)23(33)32(22(15)29-24)14-5-3-2-4-6-14/h2-10,12,18H,11,25H2,1H3,(H3,26,30,31)(H,27,28,29)/t12?,18-/m1/s1
InChIKeyROEFIVTXCOSESZ-VMHBGOFLSA-N
MW470.49 g/mol
LogP2.46
Rot. Bonds4

About 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90409215) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90409215
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCC(Nc1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1)[C@H]1COc2cc(N)ccc2O1
InChIInChI=1S/C24H22N8O3/c1-12(18-11-34-17-9-13(25)7-8-16(17)35-18)28-24-27-10-15-20-19(21(26)31-30-20)23(33)32(22(15)29-24)14-5-3-2-4-6-14/h2-10,12,18H,11,25H2,1H3,(H3,26,30,31)(H,27,28,29)/t12?,18-/m1/s1
InChIKeyROEFIVTXCOSESZ-VMHBGOFLSA-N
XLogP2.46
TPSA158.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90409215) is 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CC(Nc1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1)[C@H]1COc2cc(N)ccc2O1.
What is the InChIKey of 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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 ROEFIVTXCOSESZ-VMHBGOFLSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-12(18-11-34-17-9-13(25)7-8-16(17)35-18)28-24-27-10-15-20-19(21(26)31-30-20)23(33)32(22(15)29-24)14-5-3-2-4-6-14/h2-10,12,18H,11,25H2,1H3,(H3,26,30,31)(H,27,28,29)/t12?,18-/m1/s1.
What are the key properties of 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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 470.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-[1-[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]ethylamino]-8-phenyl-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 90409215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).