(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol

C19H32N4O3 — CID 167191239

IUPAC(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN2Cc3cccnc3OCC(C2)N(C[C@H](C)O)CC1
InChIInChI=1S/C19H32N4O3/c1-15(24)10-21-6-7-22-12-17-4-3-5-20-19(17)26-14-18(13-22)23(9-8-21)11-16(2)25/h3-5,15-16,18,24-25H,6-14H2,1-2H3/t15-,16-,18?/m0/s1
InChIKeyNIJCWOKWYNXXAC-MZQXSQAVSA-N
MW364.49 g/mol
LogP0.02
Rot. Bonds4

About (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol

(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol (PubChem CID 167191239) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol
PubChem CID167191239
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN2Cc3cccnc3OCC(C2)N(C[C@H](C)O)CC1
InChIInChI=1S/C19H32N4O3/c1-15(24)10-21-6-7-22-12-17-4-3-5-20-19(17)26-14-18(13-22)23(9-8-21)11-16(2)25/h3-5,15-16,18,24-25H,6-14H2,1-2H3/t15-,16-,18?/m0/s1
InChIKeyNIJCWOKWYNXXAC-MZQXSQAVSA-N
XLogP0.02
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol with MolForge

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Related Compounds

Rocastine
CID 57520
Rocastine, (R)-
CID 13726485
2-[(Dimethylamino)methyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
CID 13689433
Rocastine, (S)-
CID 13726483
2-[2-(Dibutylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
CID 13726498
2-[2-(Diethylamino)ethyl]-2,3-dihydro-4-methylpyrido[3,2-f][1,4]oxazepine-5(4H)-thione
CID 13726502
4-Methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
CID 13726540
2-[2-[Ethyl(methyl)amino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
CID 13726565
2-[2-(Dimethylamino)ethyl]-4-ethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5(4H)-thione
CID 13726585
Rocastine Hydrochloride
CID 23725004
2-[2-(dimethylamino)ethoxy]-N,N-dimethylpyridine-3-carbothioamide
CID 44309840
2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97508959

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol?
The IUPAC name of (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol (CID 167191239) is (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol is C[C@H](O)CN1CCN2Cc3cccnc3OCC(C2)N(C[C@H](C)O)CC1.
What is the InChIKey of (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol?
The InChIKey is NIJCWOKWYNXXAC-MZQXSQAVSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-15(24)10-21-6-7-22-12-17-4-3-5-20-19(17)26-14-18(13-22)23(9-8-21)11-16(2)25/h3-5,15-16,18,24-25H,6-14H2,1-2H3/t15-,16-,18?/m0/s1.
What are the key properties of (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol?
(2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol has a molecular weight of 364.49 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[12-[(2S)-2-hydroxypropyl]-9-oxa-1,7,12,15-tetrazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-trien-15-yl]propan-2-ol is sourced from PubChem (CID 167191239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).