5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C39H45N5O5S — CID 154671443

IUPAC5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESC=C1c2ccsc2C(c2cc(OC)c(CN3CCC4(CC3)CN(c3ccc(CN(C)C5CCC(=O)NC5=O)c(C=O)c3)C4)c(OC)c2)=CN1C
InChIInChI=1S/C39H45N5O5S/c1-25-30-10-15-50-37(30)31(20-41(25)2)27-17-34(48-4)32(35(18-27)49-5)21-43-13-11-39(12-14-43)23-44(24-39)29-7-6-26(28(16-29)22-45)19-42(3)33-8-9-36(46)40-38(33)47/h6-7,10,15-18,20,22,33H,1,8-9,11-14,19,21,23-24H2,2-5H3,(H,40,46,47)
InChIKeyMACTWBDXTOQLLJ-UHFFFAOYSA-N
MW695.89 g/mol
LogP5.22
Rot. Bonds10

About 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 154671443) has the molecular formula C39H45N5O5S and a molecular weight of 695.89 g/mol. Its IUPAC name is 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
PubChem CID154671443
Molecular FormulaC39H45N5O5S
Molecular Weight695.89 g/mol
Exact Mass695.31
IUPAC Name5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESC=C1c2ccsc2C(c2cc(OC)c(CN3CCC4(CC3)CN(c3ccc(CN(C)C5CCC(=O)NC5=O)c(C=O)c3)C4)c(OC)c2)=CN1C
InChIInChI=1S/C39H45N5O5S/c1-25-30-10-15-50-37(30)31(20-41(25)2)27-17-34(48-4)32(35(18-27)49-5)21-43-13-11-39(12-14-43)23-44(24-39)29-7-6-26(28(16-29)22-45)19-42(3)33-8-9-36(46)40-38(33)47/h6-7,10,15-18,20,22,33H,1,8-9,11-14,19,21,23-24H2,2-5H3,(H,40,46,47)
InChIKeyMACTWBDXTOQLLJ-UHFFFAOYSA-N
XLogP5.22
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The IUPAC name of 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 154671443) is 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The canonical SMILES for 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is C=C1c2ccsc2C(c2cc(OC)c(CN3CCC4(CC3)CN(c3ccc(CN(C)C5CCC(=O)NC5=O)c(C=O)c3)C4)c(OC)c2)=CN1C.
What is the InChIKey of 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The InChIKey is MACTWBDXTOQLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O5S/c1-25-30-10-15-50-37(30)31(20-41(25)2)27-17-34(48-4)32(35(18-27)49-5)21-43-13-11-39(12-14-43)23-44(24-39)29-7-6-26(28(16-29)22-45)19-42(3)33-8-9-36(46)40-38(33)47/h6-7,10,15-18,20,22,33H,1,8-9,11-14,19,21,23-24H2,2-5H3,(H,40,46,47).
What are the key properties of 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 695.89 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[2,6-dimethoxy-4-(5-methyl-4-methylidenethieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 154671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).