(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C25H35N7O — CID 167191181

IUPAC(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCN1c2nc3[nH]nc(N4CCCCC4)c3c(=O)n2CC[C@H]1CC[C@H](N)c1ccccc1C
InChIInChI=1S/C25H35N7O/c1-3-31-18(11-12-20(26)19-10-6-5-9-17(19)2)13-16-32-24(33)21-22(27-25(31)32)28-29-23(21)30-14-7-4-8-15-30/h5-6,9-10,18,20H,3-4,7-8,11-16,26H2,1-2H3,(H,28,29)/t18-,20+/m1/s1
InChIKeyWCLYEMKJMKVAET-QUCCMNQESA-N
MW449.60 g/mol
LogP3.50
Rot. Bonds6

About (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 167191181) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID167191181
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCN1c2nc3[nH]nc(N4CCCCC4)c3c(=O)n2CC[C@H]1CC[C@H](N)c1ccccc1C
InChIInChI=1S/C25H35N7O/c1-3-31-18(11-12-20(26)19-10-6-5-9-17(19)2)13-16-32-24(33)21-22(27-25(31)32)28-29-23(21)30-14-7-4-8-15-30/h5-6,9-10,18,20H,3-4,7-8,11-16,26H2,1-2H3,(H,28,29)/t18-,20+/m1/s1
InChIKeyWCLYEMKJMKVAET-QUCCMNQESA-N
XLogP3.50
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 167191181) is (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is CCN1c2nc3[nH]nc(N4CCCCC4)c3c(=O)n2CC[C@H]1CC[C@H](N)c1ccccc1C.
What is the InChIKey of (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is WCLYEMKJMKVAET-QUCCMNQESA-N. The full InChI is InChI=1S/C25H35N7O/c1-3-31-18(11-12-20(26)19-10-6-5-9-17(19)2)13-16-32-24(33)21-22(27-25(31)32)28-29-23(21)30-14-7-4-8-15-30/h5-6,9-10,18,20H,3-4,7-8,11-16,26H2,1-2H3,(H,28,29)/t18-,20+/m1/s1.
What are the key properties of (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
(11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 449.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-[(3S)-3-amino-3-(2-methylphenyl)propyl]-10-ethyl-4-piperidin-1-yl-1,5,6,8,10-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 167191181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).