(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C26H36N6O4S — CID 70105783

IUPAC(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCN(c5ccccc5)CC4)nn3C)[C@H]12
InChIInChI=1S/C26H36N6O4S/c1-18(2)23-24-21(32(26(23)34)37(4,35)36)10-11-31(24)25(33)22-16-19(27-28(22)3)17-29-12-14-30(15-13-29)20-8-6-5-7-9-20/h5-9,16,18,21,23-24H,10-15,17H2,1-4H3/t21-,23+,24-/m0/s1
InChIKeyTXNWIQFSBWFORP-QTJGBDASSA-N
MW528.68 g/mol
LogP1.40
Rot. Bonds6

About (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70105783) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70105783
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCN(c5ccccc5)CC4)nn3C)[C@H]12
InChIInChI=1S/C26H36N6O4S/c1-18(2)23-24-21(32(26(23)34)37(4,35)36)10-11-31(24)25(33)22-16-19(27-28(22)3)17-29-12-14-30(15-13-29)20-8-6-5-7-9-20/h5-9,16,18,21,23-24H,10-15,17H2,1-4H3/t21-,23+,24-/m0/s1
InChIKeyTXNWIQFSBWFORP-QTJGBDASSA-N
XLogP1.40
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70105783) is (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCN(c5ccccc5)CC4)nn3C)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is TXNWIQFSBWFORP-QTJGBDASSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-18(2)23-24-21(32(26(23)34)37(4,35)36)10-11-31(24)25(33)22-16-19(27-28(22)3)17-29-12-14-30(15-13-29)20-8-6-5-7-9-20/h5-9,16,18,21,23-24H,10-15,17H2,1-4H3/t21-,23+,24-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 528.68 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[1-methyl-3-[(4-phenylpiperazin-1-yl)methyl]pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70105783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).