1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one

C31H32ClN3O3S — CID 22452753

IUPAC1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
SMILESCOc1ccc(-c2c(Cl)c(CN3CCCCC3=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C31H32ClN3O3S/c1-37-24-12-11-21(16-25(24)38-2)28-29-22-13-15-34(17-20-8-4-3-5-9-20)19-26(22)39-31(29)33-23(30(28)32)18-35-14-7-6-10-27(35)36/h3-5,8-9,11-12,16H,6-7,10,13-15,17-19H2,1-2H3
InChIKeyLRXCAINWNDKFKG-UHFFFAOYSA-N
MW562.14 g/mol
LogP6.70
Rot. Bonds7

About 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one

1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one (PubChem CID 22452753) has the molecular formula C31H32ClN3O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
PubChem CID22452753
Molecular FormulaC31H32ClN3O3S
Molecular Weight562.14 g/mol
Exact Mass561.19
IUPAC Name1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
SMILESCOc1ccc(-c2c(Cl)c(CN3CCCCC3=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C31H32ClN3O3S/c1-37-24-12-11-21(16-25(24)38-2)28-29-22-13-15-34(17-20-8-4-3-5-9-20)19-26(22)39-31(29)33-23(30(28)32)18-35-14-7-6-10-27(35)36/h3-5,8-9,11-12,16H,6-7,10,13-15,17-19H2,1-2H3
InChIKeyLRXCAINWNDKFKG-UHFFFAOYSA-N
XLogP6.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one (CID 22452753) is 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one is COc1ccc(-c2c(Cl)c(CN3CCCCC3=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC.
What is the InChIKey of 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one?
The InChIKey is LRXCAINWNDKFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3S/c1-37-24-12-11-21(16-25(24)38-2)28-29-22-13-15-34(17-20-8-4-3-5-9-20)19-26(22)39-31(29)33-23(30(28)32)18-35-14-7-6-10-27(35)36/h3-5,8-9,11-12,16H,6-7,10,13-15,17-19H2,1-2H3.
What are the key properties of 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one?
1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one has a molecular weight of 562.14 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one is sourced from PubChem (CID 22452753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).