(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane

C19H28N4O2 — CID 170727015

IUPAC(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
SMILESCC.Cc1cc2nc(C(C)C)nc3c2c(n1)OC[C@H](C)N3C1COC1
InChIInChI=1S/C17H22N4O2.C2H6/c1-9(2)15-19-13-5-10(3)18-17-14(13)16(20-15)21(11(4)6-23-17)12-7-22-8-12;1-2/h5,9,11-12H,6-8H2,1-4H3;1-2H3/t11-;/m0./s1
InChIKeyVRIWVBGZPWZPPK-MERQFXBCSA-N
MW344.46 g/mol
LogP3.47
Rot. Bonds2

About (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane

(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane (PubChem CID 170727015) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane.

Molecular Properties

Compound Name(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
PubChem CID170727015
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
SMILESCC.Cc1cc2nc(C(C)C)nc3c2c(n1)OC[C@H](C)N3C1COC1
InChIInChI=1S/C17H22N4O2.C2H6/c1-9(2)15-19-13-5-10(3)18-17-14(13)16(20-15)21(11(4)6-23-17)12-7-22-8-12;1-2/h5,9,11-12H,6-8H2,1-4H3;1-2H3/t11-;/m0./s1
InChIKeyVRIWVBGZPWZPPK-MERQFXBCSA-N
XLogP3.47
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane with MolForge

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Related Compounds

N,N-dimethyl-2-(2-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-4-yloxy)ethanamine
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4-Benzyl-2-[(2-methylquinazolin-4-yl)oxymethyl]morpholine
CID 4882479
4-(2,6-dicyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine
CID 138022843
4-(3,3-Difluoropiperidin-1-yl)-5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidine;ethane
CID 170726327
[(12R)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol
CID 170726427
(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726453
13-Ethyl-3-fluoro-7-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726455
ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726493
(12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726991
[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol
CID 170727052
(8S)-14,17-difluoro-13-methyl-9-methylidene-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172287676
(8S)-14,17-difluoro-13-methyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172287865

Frequently Asked Questions

What is the IUPAC name of (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The IUPAC name of (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane (CID 170727015) is (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane.
What is the SMILES notation for (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The canonical SMILES for (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane is CC.Cc1cc2nc(C(C)C)nc3c2c(n1)OC[C@H](C)N3C1COC1.
What is the InChIKey of (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The InChIKey is VRIWVBGZPWZPPK-MERQFXBCSA-N. The full InChI is InChI=1S/C17H22N4O2.C2H6/c1-9(2)15-19-13-5-10(3)18-17-14(13)16(20-15)21(11(4)6-23-17)12-7-22-8-12;1-2/h5,9,11-12H,6-8H2,1-4H3;1-2H3/t11-;/m0./s1.
What are the key properties of (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane has a molecular weight of 344.46 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane is sourced from PubChem (CID 170727015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).