3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C24H26N4O3 — CID 118597908

IUPAC3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cccc(N(C)c2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)n1
InChIInChI=1S/C24H26N4O3/c1-28(22-7-4-8-23(27-22)31-2)18-9-10-19-16(13-18)5-3-6-17(19)14-26-21-15-25-12-11-20(21)24(29)30/h4,7-13,15,17,26H,3,5-6,14H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyHZPLVRSXUWANAJ-KRWDZBQOSA-N
MW418.50 g/mol
LogP4.48
Rot. Bonds7

About 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597908) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597908
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cccc(N(C)c2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)n1
InChIInChI=1S/C24H26N4O3/c1-28(22-7-4-8-23(27-22)31-2)18-9-10-19-16(13-18)5-3-6-17(19)14-26-21-15-25-12-11-20(21)24(29)30/h4,7-13,15,17,26H,3,5-6,14H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyHZPLVRSXUWANAJ-KRWDZBQOSA-N
XLogP4.48
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118597908) is 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is COc1cccc(N(C)c2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)n1.
What is the InChIKey of 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is HZPLVRSXUWANAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-28(22-7-4-8-23(27-22)31-2)18-9-10-19-16(13-18)5-3-6-17(19)14-26-21-15-25-12-11-20(21)24(29)30/h4,7-13,15,17,26H,3,5-6,14H2,1-2H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 418.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).