5-amino-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C19H19N7O2 — CID 90407721

IUPAC5-amino-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESNc1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21
InChIInChI=1S/C19H19N7O2/c20-16-14-15(24-25-16)13-10-22-19(21-9-12-7-4-8-28-12)23-17(13)26(18(14)27)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H3,20,24,25)(H,21,22,23)
InChIKeyHLUVDCMOGJYJTB-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.83
Rot. Bonds4

About 5-amino-11-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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 90407721) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 5-amino-11-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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 CID90407721
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name5-amino-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESNc1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21
InChIInChI=1S/C19H19N7O2/c20-16-14-15(24-25-16)13-10-22-19(21-9-12-7-4-8-28-12)23-17(13)26(18(14)27)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H3,20,24,25)(H,21,22,23)
InChIKeyHLUVDCMOGJYJTB-UHFFFAOYSA-N
XLogP1.83
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-amino-11-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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 90407721) is 5-amino-11-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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 Nc1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21.
What is the InChIKey of 5-amino-11-(oxolan-2-ylmethylamino)-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 HLUVDCMOGJYJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c20-16-14-15(24-25-16)13-10-22-19(21-9-12-7-4-8-28-12)23-17(13)26(18(14)27)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H3,20,24,25)(H,21,22,23).
What are the key properties of 5-amino-11-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-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 377.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-(oxolan-2-ylmethylamino)-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 90407721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).