1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H31FN6O3S — CID 66779864

IUPAC1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCNCC3)nc1)C2
InChIInChI=1S/C27H31FN6O3S/c1-37-19-27-15-20-16-31-34(23-4-2-22(28)3-5-23)25(20)14-21(27)8-11-33(18-27)38(35,36)24-6-7-26(30-17-24)32-12-9-29-10-13-32/h2-7,14,16-17,29H,8-13,15,18-19H2,1H3
InChIKeyMJAXWEWRDGQJOE-UHFFFAOYSA-N
MW538.65 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 66779864) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID66779864
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCNCC3)nc1)C2
InChIInChI=1S/C27H31FN6O3S/c1-37-19-27-15-20-16-31-34(23-4-2-22(28)3-5-23)25(20)14-21(27)8-11-33(18-27)38(35,36)24-6-7-26(30-17-24)32-12-9-29-10-13-32/h2-7,14,16-17,29H,8-13,15,18-19H2,1H3
InChIKeyMJAXWEWRDGQJOE-UHFFFAOYSA-N
XLogP2.48
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 66779864) is 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCNCC3)nc1)C2.
What is the InChIKey of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is MJAXWEWRDGQJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-37-19-27-15-20-16-31-34(23-4-2-22(28)3-5-23)25(20)14-21(27)8-11-33(18-27)38(35,36)24-6-7-26(30-17-24)32-12-9-29-10-13-32/h2-7,14,16-17,29H,8-13,15,18-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 538.65 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 66779864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).