N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate

C38H53N5O6 — CID 142431020

IUPACN-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate
SMILESCOC(=O)N1CC(OC)C1.COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4coc(C(C)C)n4)ccn3)CC2)nc1C
InChIInChI=1S/C32H42N4O3.C6H11NO3/c1-21(2)31-35-28(20-39-31)26-16-17-33-30(18-26)36(32(37)25-8-6-5-7-9-25)19-23-10-12-24(13-11-23)27-14-15-29(38-4)22(3)34-27;1-9-5-3-7(4-5)6(8)10-2/h14-18,20-21,23-25H,5-13,19H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyPBMWZXNKDNETKA-UHFFFAOYSA-N
MW675.87 g/mol
LogP7.54
Rot. Bonds9

About N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate

N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate (PubChem CID 142431020) has the molecular formula C38H53N5O6 and a molecular weight of 675.87 g/mol. Its IUPAC name is N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate.

Molecular Properties

Compound NameN-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate
PubChem CID142431020
Molecular FormulaC38H53N5O6
Molecular Weight675.87 g/mol
Exact Mass675.40
IUPAC NameN-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate
SMILESCOC(=O)N1CC(OC)C1.COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4coc(C(C)C)n4)ccn3)CC2)nc1C
InChIInChI=1S/C32H42N4O3.C6H11NO3/c1-21(2)31-35-28(20-39-31)26-16-17-33-30(18-26)36(32(37)25-8-6-5-7-9-25)19-23-10-12-24(13-11-23)27-14-15-29(38-4)22(3)34-27;1-9-5-3-7(4-5)6(8)10-2/h14-18,20-21,23-25H,5-13,19H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyPBMWZXNKDNETKA-UHFFFAOYSA-N
XLogP7.54
TPSA120.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate?
The IUPAC name of N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate (CID 142431020) is N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate.
What is the SMILES notation for N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate?
The canonical SMILES for N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate is COC(=O)N1CC(OC)C1.COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4coc(C(C)C)n4)ccn3)CC2)nc1C.
What is the InChIKey of N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate?
The InChIKey is PBMWZXNKDNETKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3.C6H11NO3/c1-21(2)31-35-28(20-39-31)26-16-17-33-30(18-26)36(32(37)25-8-6-5-7-9-25)19-23-10-12-24(13-11-23)27-14-15-29(38-4)22(3)34-27;1-9-5-3-7(4-5)6(8)10-2/h14-18,20-21,23-25H,5-13,19H2,1-4H3;5H,3-4H2,1-2H3.
What are the key properties of N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate?
N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate has a molecular weight of 675.87 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]cyclohexanecarboxamide;methyl 3-methoxyazetidine-1-carboxylate is sourced from PubChem (CID 142431020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).