tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

C31H35ClN6O4 — CID 90187955

About tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 90187955) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 90187955
• Molecular Formula: C31H35ClN6O4
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.24
• IUPAC Name: tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• SMILES: COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc(Cc2ccccc2Cl)nc2cn[nH]c(=O)c12
• InChI: InChI=1S/C31H35ClN6O4/c1-31(2,3)42-30(40)38-13-11-37(12-14-38)19-20-9-10-24(27(15-20)41-4)35-25-17-22(16-21-7-5-6-8-23(21)32)34-26-18-33-36-29(39)28(25)26/h5-10,15,17-18H,11-14,16,19H2,1-4H3,(H,34,35)(H,36,39)
• InChIKey: RNHSWNUELWUDOQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 90187955) is tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc(Cc2ccccc2Cl)nc2cn[nH]c(=O)c12.

What is the InChIKey of tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The InChIKey is RNHSWNUELWUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-31(2,3)42-30(40)38-13-11-37(12-14-38)19-20-9-10-24(27(15-20)41-4)35-25-17-22(16-21-7-5-6-8-23(21)32)34-26-18-33-36-29(39)28(25)26/h5-10,15,17-18H,11-14,16,19H2,1-4H3,(H,34,35)(H,36,39).

What are the key properties of tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 591.11 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[2-[(2-chlorophenyl)methyl]-5-oxo-6H-pyrido[2,3-d]pyridazin-4-yl]amino]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90187955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).