methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C34H43F2N5O6 — CID 142108736

About methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142108736) has the molecular formula C34H43F2N5O6 and a molecular weight of 655.74 g/mol. Its IUPAC name is methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142108736
• Molecular Formula: C34H43F2N5O6
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.32
• IUPAC Name: methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCCC(=O)NC1=CC=CCC(C2CCN(CCCNC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)=C1
• InChI: InChI=1S/C34H43F2N5O6/c1-4-8-29(42)38-25-10-6-5-9-23(19-25)22-13-17-40(18-14-22)16-7-15-37-33(44)41-31(24-11-12-26(35)27(36)20-24)30(32(43)47-3)28(21-46-2)39-34(41)45/h5-6,10-12,19-20,22,31H,4,7-9,13-18,21H2,1-3H3,(H,37,44)(H,38,42)(H,39,45)/t31-/m0/s1
• InChIKey: CQHYROLCOMLPAC-HKBQPEDESA-N
• XLogP: 4.60
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 142108736) is methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCCC(=O)NC1=CC=CCC(C2CCN(CCCNC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)=C1.

What is the InChIKey of methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CQHYROLCOMLPAC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43F2N5O6/c1-4-8-29(42)38-25-10-6-5-9-23(19-25)22-13-17-40(18-14-22)16-7-15-37-33(44)41-31(24-11-12-26(35)27(36)20-24)30(32(43)47-3)28(21-46-2)39-34(41)45/h5-6,10-12,19-20,22,31H,4,7-9,13-18,21H2,1-3H3,(H,37,44)(H,38,42)(H,39,45)/t31-/m0/s1.

What are the key properties of methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 655.74 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-3-[3-[4-[3-(butanoylamino)cyclohepta-1,3,5-trien-1-yl]piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142108736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).