N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide

C28H32N4O3 — CID 121439216

IUPACN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide
SMILESC[C@@H]1CC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)COC4)cc3)nn2)C[C@H](C)O1
InChIInChI=1S/C28H32N4O3/c1-18-12-20(13-19(2)35-18)14-26(33)30-25-15-24(21-6-4-3-5-7-21)27(32-31-25)22-8-10-23(11-9-22)28(29)16-34-17-28/h3-11,15,18-20H,12-14,16-17,29H2,1-2H3,(H,30,31,33)/t18-,19+,20?
InChIKeyHUYMOGGABCVRFF-YOFSQIOKSA-N
MW472.59 g/mol
LogP4.53
Rot. Bonds6

About N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide

N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide (PubChem CID 121439216) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide
PubChem CID121439216
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide
SMILESC[C@@H]1CC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)COC4)cc3)nn2)C[C@H](C)O1
InChIInChI=1S/C28H32N4O3/c1-18-12-20(13-19(2)35-18)14-26(33)30-25-15-24(21-6-4-3-5-7-21)27(32-31-25)22-8-10-23(11-9-22)28(29)16-34-17-28/h3-11,15,18-20H,12-14,16-17,29H2,1-2H3,(H,30,31,33)/t18-,19+,20?
InChIKeyHUYMOGGABCVRFF-YOFSQIOKSA-N
XLogP4.53
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide?
The IUPAC name of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide (CID 121439216) is N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide.
What is the SMILES notation for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide?
The canonical SMILES for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide is C[C@@H]1CC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)COC4)cc3)nn2)C[C@H](C)O1.
What is the InChIKey of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide?
The InChIKey is HUYMOGGABCVRFF-YOFSQIOKSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-18-12-20(13-19(2)35-18)14-26(33)30-25-15-24(21-6-4-3-5-7-21)27(32-31-25)22-8-10-23(11-9-22)28(29)16-34-17-28/h3-11,15,18-20H,12-14,16-17,29H2,1-2H3,(H,30,31,33)/t18-,19+,20?.
What are the key properties of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide?
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetamide is sourced from PubChem (CID 121439216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).