N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide

C39H50N6O6S — CID 68629160

IUPACN-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2COCC(=O)N2CCC(CNC(=O)c3ccncc3)(N3CCN(C4CC4)CC3)CC2)c(C)c1
InChIInChI=1S/C39H50N6O6S/c1-28-22-34(50-3)23-29(2)37(28)52(48,49)45-33(24-31-6-4-5-7-35(31)45)25-51-26-36(46)43-16-12-39(13-17-43,27-41-38(47)30-10-14-40-15-11-30)44-20-18-42(19-21-44)32-8-9-32/h4-7,10-11,14-15,22-23,32-33H,8-9,12-13,16-21,24-27H2,1-3H3,(H,41,47)
InChIKeyIPBJGJBEWCPNSI-UHFFFAOYSA-N
MW730.93 g/mol
LogP3.41
Rot. Bonds12

About N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide

N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide (PubChem CID 68629160) has the molecular formula C39H50N6O6S and a molecular weight of 730.93 g/mol. Its IUPAC name is N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
PubChem CID68629160
Molecular FormulaC39H50N6O6S
Molecular Weight730.93 g/mol
Exact Mass730.35
IUPAC NameN-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2COCC(=O)N2CCC(CNC(=O)c3ccncc3)(N3CCN(C4CC4)CC3)CC2)c(C)c1
InChIInChI=1S/C39H50N6O6S/c1-28-22-34(50-3)23-29(2)37(28)52(48,49)45-33(24-31-6-4-5-7-35(31)45)25-51-26-36(46)43-16-12-39(13-17-43,27-41-38(47)30-10-14-40-15-11-30)44-20-18-42(19-21-44)32-8-9-32/h4-7,10-11,14-15,22-23,32-33H,8-9,12-13,16-21,24-27H2,1-3H3,(H,41,47)
InChIKeyIPBJGJBEWCPNSI-UHFFFAOYSA-N
XLogP3.41
TPSA124.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide (CID 68629160) is N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide is COc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2COCC(=O)N2CCC(CNC(=O)c3ccncc3)(N3CCN(C4CC4)CC3)CC2)c(C)c1.
What is the InChIKey of N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide?
The InChIKey is IPBJGJBEWCPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O6S/c1-28-22-34(50-3)23-29(2)37(28)52(48,49)45-33(24-31-6-4-5-7-35(31)45)25-51-26-36(46)43-16-12-39(13-17-43,27-41-38(47)30-10-14-40-15-11-30)44-20-18-42(19-21-44)32-8-9-32/h4-7,10-11,14-15,22-23,32-33H,8-9,12-13,16-21,24-27H2,1-3H3,(H,41,47).
What are the key properties of N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide?
N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide has a molecular weight of 730.93 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 68629160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).