10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C27H28N8O3S — CID 170451030

IUPAC10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCCS(=O)(=O)c1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C27H28N8O3S/c1-3-39(36,37)21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(38-2)29-10-17/h4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32)
InChIKeyPOCBFYVSWXAIFH-UHFFFAOYSA-N
MW544.64 g/mol
LogP2.93
Rot. Bonds7

About 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 170451030) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

Compound Name10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
PubChem CID170451030
Molecular FormulaC27H28N8O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCCS(=O)(=O)c1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C27H28N8O3S/c1-3-39(36,37)21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(38-2)29-10-17/h4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32)
InChIKeyPOCBFYVSWXAIFH-UHFFFAOYSA-N
XLogP2.93
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The IUPAC name of 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 170451030) is 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.
What is the SMILES notation for 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The canonical SMILES for 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is CCS(=O)(=O)c1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The InChIKey is POCBFYVSWXAIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-3-39(36,37)21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(38-2)29-10-17/h4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32).
What are the key properties of 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 544.64 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethylsulfonyl-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 170451030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).