methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate

C25H30N6O6 — CID 171654504

About methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate

methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate (PubChem CID 171654504) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate
• PubChem CID: 171654504
• Molecular Formula: C25H30N6O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(OCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3ccc(C)cc3)c2)ccn1
• InChI: InChI=1S/C25H30N6O6/c1-18-4-6-20(7-5-18)37-13-11-30(2)24(33)17-31-16-19(15-27-31)28-23(32)9-12-36-21-8-10-26-22(14-21)29-25(34)35-3/h4-8,10,14-16H,9,11-13,17H2,1-3H3,(H,28,32)(H,26,29,34)
• InChIKey: KHJOIWKBDGQHTQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate (CID 171654504) is methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate is COC(=O)Nc1cc(OCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3ccc(C)cc3)c2)ccn1.

What is the InChIKey of methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate?

The InChIKey is KHJOIWKBDGQHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-18-4-6-20(7-5-18)37-13-11-30(2)24(33)17-31-16-19(15-27-31)28-23(32)9-12-36-21-8-10-26-22(14-21)29-25(34)35-3/h4-8,10,14-16H,9,11-13,17H2,1-3H3,(H,28,32)(H,26,29,34).

What are the key properties of methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate?

methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate has a molecular weight of 510.55 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 171654504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).