1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

C27H31N5O2 — CID 142467367

IUPAC1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCC(CCN1CCCCC1)Nc1cc(-c2ccc3c(c2)cc(C(=O)O)n3C)nc2ccncc12
InChIInChI=1S/C27H31N5O2/c1-18(9-13-32-11-4-3-5-12-32)29-24-16-23(30-22-8-10-28-17-21(22)24)19-6-7-25-20(14-19)15-26(27(33)34)31(25)2/h6-8,10,14-18H,3-5,9,11-13H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyNZNASTLGNSJLCO-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.16
Rot. Bonds7

About 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (PubChem CID 142467367) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
PubChem CID142467367
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCC(CCN1CCCCC1)Nc1cc(-c2ccc3c(c2)cc(C(=O)O)n3C)nc2ccncc12
InChIInChI=1S/C27H31N5O2/c1-18(9-13-32-11-4-3-5-12-32)29-24-16-23(30-22-8-10-28-17-21(22)24)19-6-7-25-20(14-19)15-26(27(33)34)31(25)2/h6-8,10,14-18H,3-5,9,11-13H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyNZNASTLGNSJLCO-UHFFFAOYSA-N
XLogP5.16
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (CID 142467367) is 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is CC(CCN1CCCCC1)Nc1cc(-c2ccc3c(c2)cc(C(=O)O)n3C)nc2ccncc12.
What is the InChIKey of 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The InChIKey is NZNASTLGNSJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18(9-13-32-11-4-3-5-12-32)29-24-16-23(30-22-8-10-28-17-21(22)24)19-6-7-25-20(14-19)15-26(27(33)34)31(25)2/h6-8,10,14-18H,3-5,9,11-13H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid has a molecular weight of 457.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(4-piperidin-1-ylbutan-2-ylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is sourced from PubChem (CID 142467367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).