(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H30N4O2S — CID 70705900

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)Cc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1
InChIInChI=1S/C18H30N4O2S/c1-13(2)7-15-8-16(20-19-15)10-22-6-5-21(9-14-3-4-14)17-11-25(23,24)12-18(17)22/h8,13-14,17-18H,3-7,9-12H2,1-2H3,(H,19,20)/t17-,18+/m1/s1
InChIKeyQXDMSSBJQZYGIF-MSOLQXFVSA-N
MW366.53 g/mol
LogP1.30
Rot. Bonds6

About (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70705900) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70705900
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)Cc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1
InChIInChI=1S/C18H30N4O2S/c1-13(2)7-15-8-16(20-19-15)10-22-6-5-21(9-14-3-4-14)17-11-25(23,24)12-18(17)22/h8,13-14,17-18H,3-7,9-12H2,1-2H3,(H,19,20)/t17-,18+/m1/s1
InChIKeyQXDMSSBJQZYGIF-MSOLQXFVSA-N
XLogP1.30
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70705900) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)Cc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is QXDMSSBJQZYGIF-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-13(2)7-15-8-16(20-19-15)10-22-6-5-21(9-14-3-4-14)17-11-25(23,24)12-18(17)22/h8,13-14,17-18H,3-7,9-12H2,1-2H3,(H,19,20)/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 366.53 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70705900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).