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

C20H21N7O — CID 90408101

IUPAC8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCN3CCCC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H21N7O/c28-19-16-13-23-25-17(16)15-12-22-20(21-8-11-26-9-4-5-10-26)24-18(15)27(19)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,23,25)(H,21,22,24)
InChIKeyOKWXRTKUURFGMZ-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.16
Rot. Bonds5

About 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408101) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 Name8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408101
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCN3CCCC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H21N7O/c28-19-16-13-23-25-17(16)15-12-22-20(21-8-11-26-9-4-5-10-26)24-18(15)27(19)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,23,25)(H,21,22,24)
InChIKeyOKWXRTKUURFGMZ-UHFFFAOYSA-N
XLogP2.16
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408101) is 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCCN3CCCC3)nc2n1-c1ccccc1.
What is the InChIKey of 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 OKWXRTKUURFGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c28-19-16-13-23-25-17(16)15-12-22-20(21-8-11-26-9-4-5-10-26)24-18(15)27(19)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,23,25)(H,21,22,24).
What are the key properties of 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 375.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-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 90408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).