(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide

C27H30N4O4 — CID 95064775

IUPAC(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O
InChIInChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-11-8-7-9-12-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-13-10-14-21(15-20)34-5/h7-15,17,22H,6,16H2,1-5H3/t22-/m0/s1
InChIKeyNHAGSWMYHPYERM-QFIPXVFZSA-N
MW474.56 g/mol
LogP4.76
Rot. Bonds8

About (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide

(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide (PubChem CID 95064775) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
PubChem CID95064775
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O
InChIInChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-11-8-7-9-12-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-13-10-14-21(15-20)34-5/h7-15,17,22H,6,16H2,1-5H3/t22-/m0/s1
InChIKeyNHAGSWMYHPYERM-QFIPXVFZSA-N
XLogP4.76
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide (CID 95064775) is (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O.
What is the InChIKey of (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The InChIKey is NHAGSWMYHPYERM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-11-8-7-9-12-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-13-10-14-21(15-20)34-5/h7-15,17,22H,6,16H2,1-5H3/t22-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide has a molecular weight of 474.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 95064775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).