cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C24H25N7O3 — CID 178122139

IUPACcis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(-c2nc3cc(N4CC(OC)C4)ccc3o2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C24H25N7O3/c1-12-6-15(12)23(32)28-20-8-16-17(9-26-22(25-2)21(16)30-29-20)24-27-18-7-13(4-5-19(18)34-24)31-10-14(11-31)33-3/h4-5,7-9,12,14-15H,6,10-11H2,1-3H3,(H,25,26)(H,28,29,32)/t12-,15+/m1/s1
InChIKeyDLSBZIMEXCAJDF-DOMZBBRYSA-N
MW459.51 g/mol
LogP3.30
Rot. Bonds6

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

cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178122139) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178122139
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Namecis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESCNc1ncc(-c2nc3cc(N4CC(OC)C4)ccc3o2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C24H25N7O3/c1-12-6-15(12)23(32)28-20-8-16-17(9-26-22(25-2)21(16)30-29-20)24-27-18-7-13(4-5-19(18)34-24)31-10-14(11-31)33-3/h4-5,7-9,12,14-15H,6,10-11H2,1-3H3,(H,25,26)(H,28,29,32)/t12-,15+/m1/s1
InChIKeyDLSBZIMEXCAJDF-DOMZBBRYSA-N
XLogP3.30
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178122139) is cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is CNc1ncc(-c2nc3cc(N4CC(OC)C4)ccc3o2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is DLSBZIMEXCAJDF-DOMZBBRYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-12-6-15(12)23(32)28-20-8-16-17(9-26-22(25-2)21(16)30-29-20)24-27-18-7-13(4-5-19(18)34-24)31-10-14(11-31)33-3/h4-5,7-9,12,14-15H,6,10-11H2,1-3H3,(H,25,26)(H,28,29,32)/t12-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).