(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H36N4O — CID 176506633

IUPAC(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(CN4CCCCC4)cn3)cc(=O)n1C2
InChIInChI=1S/C26H36N4O/c1-19(2)14-29-16-21-10-23(18-29)25-11-22(12-26(31)30(25)17-21)24-7-6-20(13-27-24)15-28-8-4-3-5-9-28/h6-7,11-13,19,21,23H,3-5,8-10,14-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyCSGRSSIXINHGNJ-JTHBVZDNSA-N
MW420.60 g/mol
LogP3.97
Rot. Bonds5

About (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506633) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176506633
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(CN4CCCCC4)cn3)cc(=O)n1C2
InChIInChI=1S/C26H36N4O/c1-19(2)14-29-16-21-10-23(18-29)25-11-22(12-26(31)30(25)17-21)24-7-6-20(13-27-24)15-28-8-4-3-5-9-28/h6-7,11-13,19,21,23H,3-5,8-10,14-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyCSGRSSIXINHGNJ-JTHBVZDNSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506633) is (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(CN4CCCCC4)cn3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CSGRSSIXINHGNJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H36N4O/c1-19(2)14-29-16-21-10-23(18-29)25-11-22(12-26(31)30(25)17-21)24-7-6-20(13-27-24)15-28-8-4-3-5-9-28/h6-7,11-13,19,21,23H,3-5,8-10,14-18H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 420.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).