[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate

C38H53N7O4 — CID 135330355

IUPAC[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(N(C)C)C4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C
InChIInChI=1S/C38H53N7O4/c1-25(2)45-22-31(20-40-45)30-17-18-39-36(19-30)44(21-27-7-9-28(10-8-27)34-15-16-35(48-6)26(3)41-34)37(46)29-11-13-33(14-12-29)49-38(47)43-23-32(24-43)42(4)5/h15-20,22,25,27-29,32-33H,7-14,21,23-24H2,1-6H3
InChIKeyLAGHCOHUWLPWLD-UHFFFAOYSA-N
MW671.89 g/mol
LogP6.49
Rot. Bonds10

About [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate

[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate (PubChem CID 135330355) has the molecular formula C38H53N7O4 and a molecular weight of 671.89 g/mol. Its IUPAC name is [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate
PubChem CID135330355
Molecular FormulaC38H53N7O4
Molecular Weight671.89 g/mol
Exact Mass671.42
IUPAC Name[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(N(C)C)C4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C
InChIInChI=1S/C38H53N7O4/c1-25(2)45-22-31(20-40-45)30-17-18-39-36(19-30)44(21-27-7-9-28(10-8-27)34-15-16-35(48-6)26(3)41-34)37(46)29-11-13-33(14-12-29)49-38(47)43-23-32(24-43)42(4)5/h15-20,22,25,27-29,32-33H,7-14,21,23-24H2,1-6H3
InChIKeyLAGHCOHUWLPWLD-UHFFFAOYSA-N
XLogP6.49
TPSA105.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?
The IUPAC name of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate (CID 135330355) is [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(N(C)C)C4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C.
What is the InChIKey of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?
The InChIKey is LAGHCOHUWLPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O4/c1-25(2)45-22-31(20-40-45)30-17-18-39-36(19-30)44(21-27-7-9-28(10-8-27)34-15-16-35(48-6)26(3)41-34)37(46)29-11-13-33(14-12-29)49-38(47)43-23-32(24-43)42(4)5/h15-20,22,25,27-29,32-33H,7-14,21,23-24H2,1-6H3.
What are the key properties of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?
[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate has a molecular weight of 671.89 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 135330355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).