2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone

C23H27N7O3S — CID 59311543

IUPAC2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)N2CCOCC2)=C3)c1C
InChIInChI=1S/C23H27N7O3S/c1-13-10-25-17(14(2)20(13)32-3)11-30-21-19-16(28-30)8-15(12-34-22(19)27-23(24)26-21)9-18(31)29-4-6-33-7-5-29/h8,10H,4-7,9,11-12H2,1-3H3,(H2,24,26,27)
InChIKeyOATLYNHWNPHPNM-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.22
Rot. Bonds5

About 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone

2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone (PubChem CID 59311543) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone
PubChem CID59311543
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)N2CCOCC2)=C3)c1C
InChIInChI=1S/C23H27N7O3S/c1-13-10-25-17(14(2)20(13)32-3)11-30-21-19-16(28-30)8-15(12-34-22(19)27-23(24)26-21)9-18(31)29-4-6-33-7-5-29/h8,10H,4-7,9,11-12H2,1-3H3,(H2,24,26,27)
InChIKeyOATLYNHWNPHPNM-UHFFFAOYSA-N
XLogP2.22
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone (CID 59311543) is 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)N2CCOCC2)=C3)c1C.
What is the InChIKey of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone?
The InChIKey is OATLYNHWNPHPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-13-10-25-17(14(2)20(13)32-3)11-30-21-19-16(28-30)8-15(12-34-22(19)27-23(24)26-21)9-18(31)29-4-6-33-7-5-29/h8,10H,4-7,9,11-12H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone?
2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone has a molecular weight of 481.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59311543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).