cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

C24H25N7O3 — CID 178122915

About cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 178122915) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 178122915
• Molecular Formula: C24H25N7O3
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.20
• IUPAC Name: cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
• SMILES: CNc1ncc(-c2nc3ccc(N4CCOCC4)cc3o2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
• InChI: InChI=1S/C24H25N7O3/c1-13-9-15(13)23(32)28-20-11-16-17(12-26-22(25-2)21(16)30-29-20)24-27-18-4-3-14(10-19(18)34-24)31-5-7-33-8-6-31/h3-4,10-13,15H,5-9H2,1-2H3,(H,25,26)(H,28,29,32)/t13-,15+/m1/s1
• InChIKey: GOBXQAZEFQPSKX-HIFRSBDPSA-N
• XLogP: 3.31
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 178122915) is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(-c2nc3ccc(N4CCOCC4)cc3o2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.

What is the InChIKey of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is GOBXQAZEFQPSKX-HIFRSBDPSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-13-9-15(13)23(32)28-20-11-16-17(12-26-22(25-2)21(16)30-29-20)24-27-18-4-3-14(10-19(18)34-24)31-5-7-33-8-6-31/h3-4,10-13,15H,5-9H2,1-2H3,(H,25,26)(H,28,29,32)/t13-,15+/m1/s1.

What are the key properties of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-(6-morpholin-4-yl-1,3-benzoxazol-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178122915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).