1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

C31H31N5O2 — CID 135373128

IUPAC1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C31H31N5O2/c1-35-29-10-9-23(15-24(29)16-30(35)31(37)38)27-17-28(25-19-32-12-11-26(25)34-27)33-18-21-5-7-22(8-6-21)20-36-13-3-2-4-14-36/h5-12,15-17,19H,2-4,13-14,18,20H2,1H3,(H,33,34)(H,37,38)
InChIKeyMGAUKGAUQLFTNY-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.08
Rot. Bonds7

About 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (PubChem CID 135373128) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
PubChem CID135373128
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C31H31N5O2/c1-35-29-10-9-23(15-24(29)16-30(35)31(37)38)27-17-28(25-19-32-12-11-26(25)34-27)33-18-21-5-7-22(8-6-21)20-36-13-3-2-4-14-36/h5-12,15-17,19H,2-4,13-14,18,20H2,1H3,(H,33,34)(H,37,38)
InChIKeyMGAUKGAUQLFTNY-UHFFFAOYSA-N
XLogP6.08
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.08
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-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (CID 135373128) is 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc21.
What is the InChIKey of 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The InChIKey is MGAUKGAUQLFTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-35-29-10-9-23(15-24(29)16-30(35)31(37)38)27-17-28(25-19-32-12-11-26(25)34-27)33-18-21-5-7-22(8-6-21)20-36-13-3-2-4-14-36/h5-12,15-17,19H,2-4,13-14,18,20H2,1H3,(H,33,34)(H,37,38).
What are the key properties of 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 6.08, 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-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is sourced from PubChem (CID 135373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).