6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one

C26H29F3N4O2 — CID 172908746

IUPAC6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one
SMILESCc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyALSMRGTYWDRDTI-MRXNPFEDSA-N
MW486.54 g/mol
LogP4.89
Rot. Bonds4

About 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one

6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one (PubChem CID 172908746) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one.

Molecular Properties

Compound Name6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one
PubChem CID172908746
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one
SMILESCc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyALSMRGTYWDRDTI-MRXNPFEDSA-N
XLogP4.89
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one?
The IUPAC name of 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one (CID 172908746) is 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one.
What is the SMILES notation for 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one?
The canonical SMILES for 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one is Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F.
What is the InChIKey of 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one?
The InChIKey is ALSMRGTYWDRDTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one?
6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one has a molecular weight of 486.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one is sourced from PubChem (CID 172908746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).