11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C35H40FN7O4 — CID 169153131

IUPAC11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(N5CCCCC5=O)c(F)cc4c2=O)OCC3C)C2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C35H40FN7O4/c1-22-21-47-35-32-27(15-28(36)33(35)42-13-4-3-7-31(42)44)34(45)24(19-43(22)32)18-41(17-23-10-11-38-30(14-23)46-2)26-6-5-12-40(20-26)25-8-9-29(37)39-16-25/h8-11,14-16,19,22,26H,3-7,12-13,17-18,20-21H2,1-2H3,(H2,37,39)
InChIKeySPJIPLXIECNTDU-UHFFFAOYSA-N
MW641.75 g/mol
LogP4.66
Rot. Bonds8

About 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 169153131) has the molecular formula C35H40FN7O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID169153131
Molecular FormulaC35H40FN7O4
Molecular Weight641.75 g/mol
Exact Mass641.31
IUPAC Name11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(N5CCCCC5=O)c(F)cc4c2=O)OCC3C)C2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C35H40FN7O4/c1-22-21-47-35-32-27(15-28(36)33(35)42-13-4-3-7-31(42)44)34(45)24(19-43(22)32)18-41(17-23-10-11-38-30(14-23)46-2)26-6-5-12-40(20-26)25-8-9-29(37)39-16-25/h8-11,14-16,19,22,26H,3-7,12-13,17-18,20-21H2,1-2H3,(H2,37,39)
InChIKeySPJIPLXIECNTDU-UHFFFAOYSA-N
XLogP4.66
TPSA119.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 169153131) is 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is COc1cc(CN(Cc2cn3c4c(c(N5CCCCC5=O)c(F)cc4c2=O)OCC3C)C2CCCN(c3ccc(N)nc3)C2)ccn1.
What is the InChIKey of 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is SPJIPLXIECNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O4/c1-22-21-47-35-32-27(15-28(36)33(35)42-13-4-3-7-31(42)44)34(45)24(19-43(22)32)18-41(17-23-10-11-38-30(14-23)46-2)26-6-5-12-40(20-26)25-8-9-29(37)39-16-25/h8-11,14-16,19,22,26H,3-7,12-13,17-18,20-21H2,1-2H3,(H2,37,39).
What are the key properties of 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 641.75 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-(2-oxopiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 169153131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).