1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid

C24H26N6O2 — CID 171521653

IUPAC1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C24H26N6O2/c1-14-18(12-25)5-4-6-19(14)15(2)27-23-20-11-22(26-13-21(20)16(3)28-29-23)30-9-7-17(8-10-30)24(31)32/h4-6,11,13,15,17H,7-10H2,1-3H3,(H,27,29)(H,31,32)/t15-/m1/s1
InChIKeyXZKJZZGZCPNEDM-OAHLLOKOSA-N
MW430.51 g/mol
LogP3.99
Rot. Bonds5

About 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid

1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid (PubChem CID 171521653) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
PubChem CID171521653
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C24H26N6O2/c1-14-18(12-25)5-4-6-19(14)15(2)27-23-20-11-22(26-13-21(20)16(3)28-29-23)30-9-7-17(8-10-30)24(31)32/h4-6,11,13,15,17H,7-10H2,1-3H3,(H,27,29)(H,31,32)/t15-/m1/s1
InChIKeyXZKJZZGZCPNEDM-OAHLLOKOSA-N
XLogP3.99
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid (CID 171521653) is 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(C(=O)O)CC3)cc12.
What is the InChIKey of 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid?
The InChIKey is XZKJZZGZCPNEDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-14-18(12-25)5-4-6-19(14)15(2)27-23-20-11-22(26-13-21(20)16(3)28-29-23)30-9-7-17(8-10-30)24(31)32/h4-6,11,13,15,17H,7-10H2,1-3H3,(H,27,29)(H,31,32)/t15-/m1/s1.
What are the key properties of 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid?
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid has a molecular weight of 430.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171521653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).