methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate

C24H32N4O2 — CID 135998830

IUPACmethyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccnc2)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C24H32N4O2/c1-4-28-18(2)22(23(29)30-3)21(13-12-19-9-6-5-7-10-19)27-24(28)26-16-14-20-11-8-15-25-17-20/h5-11,15,17-18,21-22H,4,12-14,16H2,1-3H3,(H,26,27)/t18-,21-,22-/m1/s1
InChIKeyOVNLLXPWBPMUSX-STZQEDGTSA-N
MW408.55 g/mol
LogP3.08
Rot. Bonds8

About methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135998830) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
PubChem CID135998830
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccnc2)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C24H32N4O2/c1-4-28-18(2)22(23(29)30-3)21(13-12-19-9-6-5-7-10-19)27-24(28)26-16-14-20-11-8-15-25-17-20/h5-11,15,17-18,21-22H,4,12-14,16H2,1-3H3,(H,26,27)/t18-,21-,22-/m1/s1
InChIKeyOVNLLXPWBPMUSX-STZQEDGTSA-N
XLogP3.08
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate (CID 135998830) is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCc2cccnc2)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is OVNLLXPWBPMUSX-STZQEDGTSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-28-18(2)22(23(29)30-3)21(13-12-19-9-6-5-7-10-19)27-24(28)26-16-14-20-11-8-15-25-17-20/h5-11,15,17-18,21-22H,4,12-14,16H2,1-3H3,(H,26,27)/t18-,21-,22-/m1/s1.
What are the key properties of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135998830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).