N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide

C34H45N3O4 — CID 146563681

About N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 146563681) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 146563681
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide
• SMILES: C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cc(-c3coc(C4CC4)n3)ccn2)CC1
• InChI: InChI=1S/C34H45N3O4/c1-22(2)31(40-4)16-5-23(3)25-8-6-24(7-9-25)20-37(34(39)27-12-14-29(38)15-13-27)32-19-28(17-18-35-32)30-21-41-33(36-30)26-10-11-26/h5,16-19,21,24-27,29,38H,3,6-15,20H2,1-2,4H3/b16-5-
• InChIKey: XPAAKHQGPJRUEV-BNCCVWRVSA-N
• XLogP: 7.36
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 146563681) is N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide is C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cc(-c3coc(C4CC4)n3)ccn2)CC1.

What is the InChIKey of N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is XPAAKHQGPJRUEV-BNCCVWRVSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-22(2)31(40-4)16-5-23(3)25-8-6-24(7-9-25)20-37(34(39)27-12-14-29(38)15-13-27)32-19-28(17-18-35-32)30-21-41-33(36-30)26-10-11-26/h5,16-19,21,24-27,29,38H,3,6-15,20H2,1-2,4H3/b16-5-.

What are the key properties of N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146563681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).