(2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine

C55H79N7 — CID 88987472

About (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine

(2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine (PubChem CID 88987472) has the molecular formula C55H79N7 and a molecular weight of 838.29 g/mol. Its IUPAC name is (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

• Compound Name: (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine
• PubChem CID: 88987472
• Molecular Formula: C55H79N7
• Molecular Weight: 838.29 g/mol
• Exact Mass: 837.64
• IUPAC Name: (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine
• SMILES: C=C(/C=C\C(CC)[C@H]1C=CCC(C2CC=CCN2)N1)C1C=C(C2C=CC(C(C)CCCC(C)C3CCCC=N3)CC2)N[C@H](C2=CC=C(C3=NC(C4=CCCC=N4)CCC3)CC2)N1
• InChI: InChI=1S/C55H79N7/c1-5-41(47-20-13-22-51(59-47)49-18-7-10-35-57-49)25-24-40(4)53-37-54(44-28-26-42(27-29-44)38(2)15-12-16-39(3)46-17-6-9-34-56-46)62-55(61-53)45-32-30-43(31-33-45)48-21-14-23-52(60-48)50-19-8-11-36-58-50/h7,10,13,19-20,24-26,28,30,32,34,36-39,41-42,44,46-47,49,51-53,55,57,59,61-62H,4-6,8-9,11-12,14-18,21-23,27,29,31,33,35H2,1-3H3/b25-24-/t38?,39?,41?,42?,44?,46?,47-,49?,51?,52?,53?,55-/m1/s1
• InChIKey: QZSXBSSSKQGRRG-LHFBDTHOSA-N
• XLogP: 11.14
• TPSA: 85.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.29
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine?

The IUPAC name of (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine (CID 88987472) is (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine.

What is the SMILES notation for (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine?

The canonical SMILES for (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine is C=C(/C=C\C(CC)[C@H]1C=CCC(C2CC=CCN2)N1)C1C=C(C2C=CC(C(C)CCCC(C)C3CCCC=N3)CC2)N[C@H](C2=CC=C(C3=NC(C4=CCCC=N4)CCC3)CC2)N1.

What is the InChIKey of (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine?

The InChIKey is QZSXBSSSKQGRRG-LHFBDTHOSA-N. The full InChI is InChI=1S/C55H79N7/c1-5-41(47-20-13-22-51(59-47)49-18-7-10-35-57-49)25-24-40(4)53-37-54(44-28-26-42(27-29-44)38(2)15-12-16-39(3)46-17-6-9-34-56-46)62-55(61-53)45-32-30-43(31-33-45)48-21-14-23-52(60-48)50-19-8-11-36-58-50/h7,10,13,19-20,24-26,28,30,32,34,36-39,41-42,44,46-47,49,51-53,55,57,59,61-62H,4-6,8-9,11-12,14-18,21-23,27,29,31,33,35H2,1-3H3/b25-24-/t38?,39?,41?,42?,44?,46?,47-,49?,51?,52?,53?,55-/m1/s1.

What are the key properties of (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine?

(2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine has a molecular weight of 838.29 g/mol, XLogP of 11.14, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[2-(3,4-dihydropyridin-6-yl)-2,3,4,5-tetrahydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-6-[4-[6-(2,3,4,5-tetrahydropyridin-2-yl)heptan-2-yl]cyclohex-2-en-1-yl]-4-[(3Z)-5-[(6R)-2-(1,2,3,6-tetrahydropyridin-2-yl)-1,2,3,6-tetrahydropyridin-6-yl]hepta-1,3-dien-2-yl]-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 88987472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).