11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H32N4O4S — CID 46015697

IUPAC11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COC
InChIInChI=1S/C24H32N4O4S/c1-31-11-10-28(13-18(29)16-32-2)15-21-25-23(30)22-19-8-9-27(12-17-6-4-3-5-7-17)14-20(19)33-24(22)26-21/h3-7,18,29H,8-16H2,1-2H3,(H,25,26,30)
InChIKeyZGFITNVCHLJSBF-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.00
Rot. Bonds11

About 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 46015697) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID46015697
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COC
InChIInChI=1S/C24H32N4O4S/c1-31-11-10-28(13-18(29)16-32-2)15-21-25-23(30)22-19-8-9-27(12-17-6-4-3-5-7-17)14-20(19)33-24(22)26-21/h3-7,18,29H,8-16H2,1-2H3,(H,25,26,30)
InChIKeyZGFITNVCHLJSBF-UHFFFAOYSA-N
XLogP2.00
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 46015682
2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015826
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182471
10-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-(2-methoxyethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183715
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015871
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
2-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287
2-[[[(2R)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182289
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018876

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 46015697) is 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COC.
What is the InChIKey of 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZGFITNVCHLJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-31-11-10-28(13-18(29)16-32-2)15-21-25-23(30)22-19-8-9-27(12-17-6-4-3-5-7-17)14-20(19)33-24(22)26-21/h3-7,18,29H,8-16H2,1-2H3,(H,25,26,30).
What are the key properties of 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 472.61 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 46015697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).