[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone

C27H27ClN6O3S — CID 10231018

IUPAC[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)CCN(C(=O)N2CCOCC2)C4)cc1Cl
InChIInChI=1S/C27H27ClN6O3S/c1-36-21-3-2-17(14-20(21)28)15-30-25-23-19-6-9-34(27(35)33-10-12-37-13-11-33)16-22(19)38-26(23)32-24(31-25)18-4-7-29-8-5-18/h2-5,7-8,14H,6,9-13,15-16H2,1H3,(H,30,31,32)
InChIKeyZALTUKUGJHOHRD-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.84
Rot. Bonds5

About [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone

[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone (PubChem CID 10231018) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
PubChem CID10231018
Molecular FormulaC27H27ClN6O3S
Molecular Weight551.07 g/mol
Exact Mass550.16
IUPAC Name[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)CCN(C(=O)N2CCOCC2)C4)cc1Cl
InChIInChI=1S/C27H27ClN6O3S/c1-36-21-3-2-17(14-20(21)28)15-30-25-23-19-6-9-34(27(35)33-10-12-37-13-11-33)16-22(19)38-26(23)32-24(31-25)18-4-7-29-8-5-18/h2-5,7-8,14H,6,9-13,15-16H2,1H3,(H,30,31,32)
InChIKeyZALTUKUGJHOHRD-UHFFFAOYSA-N
XLogP4.84
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone (CID 10231018) is [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone is COc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)CCN(C(=O)N2CCOCC2)C4)cc1Cl.
What is the InChIKey of [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone?
The InChIKey is ZALTUKUGJHOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-36-21-3-2-17(14-20(21)28)15-30-25-23-19-6-9-34(27(35)33-10-12-37-13-11-33)16-22(19)38-26(23)32-24(31-25)18-4-7-29-8-5-18/h2-5,7-8,14H,6,9-13,15-16H2,1H3,(H,30,31,32).
What are the key properties of [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone?
[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone has a molecular weight of 551.07 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10231018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).