11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H32N6O2 — CID 98079932

IUPAC11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1cnccc1CN1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C(C)C)CC3
InChIInChI=1S/C25H32N6O2/c1-16(2)24(32)30-11-8-20-19(15-30)25(33)31-23(27-20)12-21(28-31)22-6-4-5-10-29(22)14-18-7-9-26-13-17(18)3/h7,9,12-13,16,22,28H,4-6,8,10-11,14-15H2,1-3H3/t22-/m0/s1
InChIKeyPCBIRCMNHORZOG-QFIPXVFZSA-N
MW448.57 g/mol
LogP2.99
Rot. Bonds4

About 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079932) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079932
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1cnccc1CN1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C(C)C)CC3
InChIInChI=1S/C25H32N6O2/c1-16(2)24(32)30-11-8-20-19(15-30)25(33)31-23(27-20)12-21(28-31)22-6-4-5-10-29(22)14-18-7-9-26-13-17(18)3/h7,9,12-13,16,22,28H,4-6,8,10-11,14-15H2,1-3H3/t22-/m0/s1
InChIKeyPCBIRCMNHORZOG-QFIPXVFZSA-N
XLogP2.99
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079932) is 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1cnccc1CN1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C(C)C)CC3.
What is the InChIKey of 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is PCBIRCMNHORZOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(2)24(32)30-11-8-20-19(15-30)25(33)31-23(27-20)12-21(28-31)22-6-4-5-10-29(22)14-18-7-9-26-13-17(18)3/h7,9,12-13,16,22,28H,4-6,8,10-11,14-15H2,1-3H3/t22-/m0/s1.
What are the key properties of 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 448.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).