(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one

C24H33N7O — CID 1077876

IUPAC(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H](C2)N(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C24H33N7O/c32-21-9-7-8-19-15-20-14-18(16-30(19)21)17-31(20)24-26-22(28-10-3-1-4-11-28)25-23(27-24)29-12-5-2-6-13-29/h7-9,18,20H,1-6,10-17H2/t18-,20+/m1/s1
InChIKeyRWERFBZTMRQMDB-QUCCMNQESA-N
MW435.58 g/mol
LogP2.47
Rot. Bonds3

About (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one

(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one (PubChem CID 1077876) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one.

Molecular Properties

Compound Name(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one
PubChem CID1077876
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H](C2)N(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C24H33N7O/c32-21-9-7-8-19-15-20-14-18(16-30(19)21)17-31(20)24-26-22(28-10-3-1-4-11-28)25-23(27-24)29-12-5-2-6-13-29/h7-9,18,20H,1-6,10-17H2/t18-,20+/m1/s1
InChIKeyRWERFBZTMRQMDB-QUCCMNQESA-N
XLogP2.47
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one?
The IUPAC name of (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one (CID 1077876) is (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one.
What is the SMILES notation for (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one?
The canonical SMILES for (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one is O=c1cccc2n1C[C@H]1C[C@@H](C2)N(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1.
What is the InChIKey of (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one?
The InChIKey is RWERFBZTMRQMDB-QUCCMNQESA-N. The full InChI is InChI=1S/C24H33N7O/c32-21-9-7-8-19-15-20-14-18(16-30(19)21)17-31(20)24-26-22(28-10-3-1-4-11-28)25-23(27-24)29-12-5-2-6-13-29/h7-9,18,20H,1-6,10-17H2/t18-,20+/m1/s1.
What are the key properties of (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one?
(1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one has a molecular weight of 435.58 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-11-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-3,11-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-4-one is sourced from PubChem (CID 1077876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).