(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C31H31FN6O6S — CID 56849415

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCc1cc(COC(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(N4CCOCC4)nc2)C3)no1
InChIInChI=1S/C31H31FN6O6S/c1-21-14-25(35-44-21)19-43-30(39)31-16-22-17-34-38(26-4-2-24(32)3-5-26)28(22)15-23(31)8-9-37(20-31)45(40,41)27-6-7-29(33-18-27)36-10-12-42-13-11-36/h2-7,14-15,17-18H,8-13,16,19-20H2,1H3/t31-/m0/s1
InChIKeyRCCGVQSIMNQRNK-HKBQPEDESA-N
MW634.69 g/mol
LogP3.30
Rot. Bonds7

About (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 56849415) has the molecular formula C31H31FN6O6S and a molecular weight of 634.69 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
PubChem CID56849415
Molecular FormulaC31H31FN6O6S
Molecular Weight634.69 g/mol
Exact Mass634.20
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCc1cc(COC(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(N4CCOCC4)nc2)C3)no1
InChIInChI=1S/C31H31FN6O6S/c1-21-14-25(35-44-21)19-43-30(39)31-16-22-17-34-38(26-4-2-24(32)3-5-26)28(22)15-23(31)8-9-37(20-31)45(40,41)27-6-7-29(33-18-27)36-10-12-42-13-11-36/h2-7,14-15,17-18H,8-13,16,19-20H2,1H3/t31-/m0/s1
InChIKeyRCCGVQSIMNQRNK-HKBQPEDESA-N
XLogP3.30
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 56849415) is (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is Cc1cc(COC(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(N4CCOCC4)nc2)C3)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The InChIKey is RCCGVQSIMNQRNK-HKBQPEDESA-N. The full InChI is InChI=1S/C31H31FN6O6S/c1-21-14-25(35-44-21)19-43-30(39)31-16-22-17-34-38(26-4-2-24(32)3-5-26)28(22)15-23(31)8-9-37(20-31)45(40,41)27-6-7-29(33-18-27)36-10-12-42-13-11-36/h2-7,14-15,17-18H,8-13,16,19-20H2,1H3/t31-/m0/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
(5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 634.69 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (4aR)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 56849415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).