12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile

C21H32N4O3 — CID 167191234

IUPAC12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile
SMILESC[C@H](O)CN1CCN2Cc3cc(C#N)ccc3OCC(C2)N(C[C@H](C)O)CC1
InChIInChI=1S/C21H32N4O3/c1-16(26)11-23-5-6-24-13-19-9-18(10-22)3-4-21(19)28-15-20(14-24)25(8-7-23)12-17(2)27/h3-4,9,16-17,20,26-27H,5-8,11-15H2,1-2H3/t16-,17-,20?/m0/s1
InChIKeyHZWDSTQXSBTXQL-NBJLRHFZSA-N
MW388.51 g/mol
LogP0.50
Rot. Bonds4

About 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile

12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile (PubChem CID 167191234) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile
PubChem CID167191234
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile
SMILESC[C@H](O)CN1CCN2Cc3cc(C#N)ccc3OCC(C2)N(C[C@H](C)O)CC1
InChIInChI=1S/C21H32N4O3/c1-16(26)11-23-5-6-24-13-19-9-18(10-22)3-4-21(19)28-15-20(14-24)25(8-7-23)12-17(2)27/h3-4,9,16-17,20,26-27H,5-8,11-15H2,1-2H3/t16-,17-,20?/m0/s1
InChIKeyHZWDSTQXSBTXQL-NBJLRHFZSA-N
XLogP0.50
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile?
The IUPAC name of 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile (CID 167191234) is 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile.
What is the SMILES notation for 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile?
The canonical SMILES for 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile is C[C@H](O)CN1CCN2Cc3cc(C#N)ccc3OCC(C2)N(C[C@H](C)O)CC1.
What is the InChIKey of 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile?
The InChIKey is HZWDSTQXSBTXQL-NBJLRHFZSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(26)11-23-5-6-24-13-19-9-18(10-22)3-4-21(19)28-15-20(14-24)25(8-7-23)12-17(2)27/h3-4,9,16-17,20,26-27H,5-8,11-15H2,1-2H3/t16-,17-,20?/m0/s1.
What are the key properties of 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile?
12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile has a molecular weight of 388.51 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile is sourced from PubChem (CID 167191234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).