(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C20H22N6O4S — CID 170411532

IUPAC(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCC(C)C[C@@H]1COc2cc(-c3cn[nH]c3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C20H22N6O4S/c1-12(2)6-15-11-30-18-8-17(14-9-21-22-10-14)24-20(25-18)26-31(28,29)16-5-3-4-13(7-16)19(27)23-15/h3-5,7-10,12,15H,6,11H2,1-2H3,(H,21,22)(H,23,27)(H,24,25,26)/t15-/m1/s1
InChIKeyDHTGATOLTWNDNB-OAHLLOKOSA-N
MW442.50 g/mol
LogP2.20
Rot. Bonds3

About (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 170411532) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID170411532
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCC(C)C[C@@H]1COc2cc(-c3cn[nH]c3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C20H22N6O4S/c1-12(2)6-15-11-30-18-8-17(14-9-21-22-10-14)24-20(25-18)26-31(28,29)16-5-3-4-13(7-16)19(27)23-15/h3-5,7-10,12,15H,6,11H2,1-2H3,(H,21,22)(H,23,27)(H,24,25,26)/t15-/m1/s1
InChIKeyDHTGATOLTWNDNB-OAHLLOKOSA-N
XLogP2.20
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

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Launch Full Analysis

Related Compounds

(11R)-6-(2-methoxyphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411436
(11R)-6-(cyclopenten-1-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411354
(11R)-6-(2-cyclopropylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243595
(11R)-11-(2-methylpropyl)-6-[2-(2-methylpropyl)pyrazol-3-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243868
(11R)-6-(3,4-dihydro-2H-pyran-6-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411399
(11R)-6-(5-methoxy-2-methylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411175
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170403169
(11R)-6-(2,6-dimethylcyclohexen-1-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243935
(11R)-6-(4,4-dimethylcyclohexen-1-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411367
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170412286
(11R)-6-(2-benzylpyrazol-3-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411547
(11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-yl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411243

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 170411532) is (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is CC(C)C[C@@H]1COc2cc(-c3cn[nH]c3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1.
What is the InChIKey of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is DHTGATOLTWNDNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-12(2)6-15-11-30-18-8-17(14-9-21-22-10-14)24-20(25-18)26-31(28,29)16-5-3-4-13(7-16)19(27)23-15/h3-5,7-10,12,15H,6,11H2,1-2H3,(H,21,22)(H,23,27)(H,24,25,26)/t15-/m1/s1.
What are the key properties of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 442.50 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-yl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 170411532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).