[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C24H30N6O — CID 51137976

IUPAC[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23
InChIInChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyZCAUATQZRVYYIM-SFTDATJTSA-N
MW418.55 g/mol
LogP2.91
Rot. Bonds4

About [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 51137976) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID51137976
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23
InChIInChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyZCAUATQZRVYYIM-SFTDATJTSA-N
XLogP2.91
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 51137976) is [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)C[C@@H]1N[C@H](C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23.
What is the InChIKey of [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZCAUATQZRVYYIM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 418.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11S)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 51137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).