1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile

C35H40N8O6 — CID 155019518

IUPAC1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)n(OC3(C)CCN(c4c(C#N)c(=O)[nH]c5cnc([C@@H](C)O)cc45)CC3)c3cnc([C@H](C)O)cc23)CC1
InChIInChI=1S/C35H40N8O6/c1-20(44)26-14-22-28(18-38-26)40-32(46)24(16-36)30(22)41-12-8-35(4,9-13-41)49-43-29-19-39-27(21(2)45)15-23(29)31(25(17-37)33(43)47)42-10-6-34(3,48-5)7-11-42/h14-15,18-21,44-45H,6-13H2,1-5H3,(H,40,46)/t20-,21+/m1/s1
InChIKeyIPHCCDWJYQLNMY-RTWAWAEBSA-N
MW668.76 g/mol
LogP2.98
Rot. Bonds7

About 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile

1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile (PubChem CID 155019518) has the molecular formula C35H40N8O6 and a molecular weight of 668.76 g/mol. Its IUPAC name is 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile
PubChem CID155019518
Molecular FormulaC35H40N8O6
Molecular Weight668.76 g/mol
Exact Mass668.31
IUPAC Name1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)n(OC3(C)CCN(c4c(C#N)c(=O)[nH]c5cnc([C@@H](C)O)cc45)CC3)c3cnc([C@H](C)O)cc23)CC1
InChIInChI=1S/C35H40N8O6/c1-20(44)26-14-22-28(18-38-26)40-32(46)24(16-36)30(22)41-12-8-35(4,9-13-41)49-43-29-19-39-27(21(2)45)15-23(29)31(25(17-37)33(43)47)42-10-6-34(3,48-5)7-11-42/h14-15,18-21,44-45H,6-13H2,1-5H3,(H,40,46)/t20-,21+/m1/s1
InChIKeyIPHCCDWJYQLNMY-RTWAWAEBSA-N
XLogP2.98
TPSA193.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile (CID 155019518) is 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile is COC1(C)CCN(c2c(C#N)c(=O)n(OC3(C)CCN(c4c(C#N)c(=O)[nH]c5cnc([C@@H](C)O)cc45)CC3)c3cnc([C@H](C)O)cc23)CC1.
What is the InChIKey of 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile?
The InChIKey is IPHCCDWJYQLNMY-RTWAWAEBSA-N. The full InChI is InChI=1S/C35H40N8O6/c1-20(44)26-14-22-28(18-38-26)40-32(46)24(16-36)30(22)41-12-8-35(4,9-13-41)49-43-29-19-39-27(21(2)45)15-23(29)31(25(17-37)33(43)47)42-10-6-34(3,48-5)7-11-42/h14-15,18-21,44-45H,6-13H2,1-5H3,(H,40,46)/t20-,21+/m1/s1.
What are the key properties of 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile?
1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile has a molecular weight of 668.76 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-cyano-6-[(1R)-1-hydroxyethyl]-2-oxo-1H-1,7-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxy-6-[(1S)-1-hydroxyethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 155019518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).