methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate

C24H31NO4 — CID 90987190

IUPACmethyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C(=O)c2c(CC3CC3)c(C)nc(OC)c2C(C)C)C=C(C)C1
InChIInChI=1S/C24H31NO4/c1-13(2)20-21(19(11-16-7-8-16)15(4)25-23(20)28-5)22(26)17-9-14(3)10-18(12-17)24(27)29-6/h9,12-13,16,18H,7-8,10-11H2,1-6H3
InChIKeyKJIMYAJLBNZHAM-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.72
Rot. Bonds7

About methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate

methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 90987190) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID90987190
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C(=O)c2c(CC3CC3)c(C)nc(OC)c2C(C)C)C=C(C)C1
InChIInChI=1S/C24H31NO4/c1-13(2)20-21(19(11-16-7-8-16)15(4)25-23(20)28-5)22(26)17-9-14(3)10-18(12-17)24(27)29-6/h9,12-13,16,18H,7-8,10-11H2,1-6H3
InChIKeyKJIMYAJLBNZHAM-UHFFFAOYSA-N
XLogP4.72
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 90987190) is methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(C(=O)c2c(CC3CC3)c(C)nc(OC)c2C(C)C)C=C(C)C1.
What is the InChIKey of methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is KJIMYAJLBNZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-13(2)20-21(19(11-16-7-8-16)15(4)25-23(20)28-5)22(26)17-9-14(3)10-18(12-17)24(27)29-6/h9,12-13,16,18H,7-8,10-11H2,1-6H3.
What are the key properties of methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(cyclopropylmethyl)-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 90987190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).