1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C31H47ClN6O3S — CID 69319297

IUPAC1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCN(C)CCCCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIInChI=1S/C31H47ClN6O3S/c1-34(2)15-5-4-8-24-22-25(10-11-28(24)32)31-27-23-36(42(3,40)41)21-14-29(27)38(33-31)18-7-16-35-19-12-26(13-20-35)37-17-6-9-30(37)39/h10-11,22,26H,4-9,12-21,23H2,1-3H3
InChIKeyFWGYMVSWVPUQSV-UHFFFAOYSA-N
MW619.28 g/mol
LogP3.88
Rot. Bonds12

About 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 69319297) has the molecular formula C31H47ClN6O3S and a molecular weight of 619.28 g/mol. Its IUPAC name is 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID69319297
Molecular FormulaC31H47ClN6O3S
Molecular Weight619.28 g/mol
Exact Mass618.31
IUPAC Name1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCN(C)CCCCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIInChI=1S/C31H47ClN6O3S/c1-34(2)15-5-4-8-24-22-25(10-11-28(24)32)31-27-23-36(42(3,40)41)21-14-29(27)38(33-31)18-7-16-35-19-12-26(13-20-35)37-17-6-9-30(37)39/h10-11,22,26H,4-9,12-21,23H2,1-3H3
InChIKeyFWGYMVSWVPUQSV-UHFFFAOYSA-N
XLogP3.88
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 69319297) is 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CN(C)CCCCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl.
What is the InChIKey of 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is FWGYMVSWVPUQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN6O3S/c1-34(2)15-5-4-8-24-22-25(10-11-28(24)32)31-27-23-36(42(3,40)41)21-14-29(27)38(33-31)18-7-16-35-19-12-26(13-20-35)37-17-6-9-30(37)39/h10-11,22,26H,4-9,12-21,23H2,1-3H3.
What are the key properties of 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 619.28 g/mol, XLogP of 3.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[4-chloro-3-[4-(dimethylamino)butyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 69319297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).