(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate

C22H30N2O4 — CID 2054466

IUPAC(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC1CCC(C)CC1
InChIInChI=1S/C22H30N2O4/c1-4-13-27-17-11-7-16(8-12-17)20-19(15(3)23-22(26)24-20)21(25)28-18-9-5-14(2)6-10-18/h7-8,11-12,14,18-20H,3-6,9-10,13H2,1-2H3,(H2,23,24,26)/t14?,18?,19-,20?/m0/s1
InChIKeyMQBIDWOHQDMYGQ-XAHBPJGFSA-N
MW386.49 g/mol
LogP4.08
Rot. Bonds6

About (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate

(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 2054466) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID2054466
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC1CCC(C)CC1
InChIInChI=1S/C22H30N2O4/c1-4-13-27-17-11-7-16(8-12-17)20-19(15(3)23-22(26)24-20)21(25)28-18-9-5-14(2)6-10-18/h7-8,11-12,14,18-20H,3-6,9-10,13H2,1-2H3,(H2,23,24,26)/t14?,18?,19-,20?/m0/s1
InChIKeyMQBIDWOHQDMYGQ-XAHBPJGFSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2252272
cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321045
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
cyclohexyl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4172548
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate (CID 2054466) is (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC1CCC(C)CC1.
What is the InChIKey of (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is MQBIDWOHQDMYGQ-XAHBPJGFSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-13-27-17-11-7-16(8-12-17)20-19(15(3)23-22(26)24-20)21(25)28-18-9-5-14(2)6-10-18/h7-8,11-12,14,18-20H,3-6,9-10,13H2,1-2H3,(H2,23,24,26)/t14?,18?,19-,20?/m0/s1.
What are the key properties of (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2054466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).