(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole

C39H55N3O2 — CID 172804134

IUPAC(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1(CCCC)C=C([C@@H]2COC(c3cccc(C4=N[C@H](C5=CC(CCCC)(CCCC)CC=C5)CO4)n3)=N2)C=CC1
InChIInChI=1S/C39H55N3O2/c1-5-9-20-38(21-10-6-2)24-14-16-30(26-38)34-28-43-36(41-34)32-18-13-19-33(40-32)37-42-35(29-44-37)31-17-15-25-39(27-31,22-11-7-3)23-12-8-4/h13-19,26-27,34-35H,5-12,20-25,28-29H2,1-4H3/t34-,35-/m0/s1
InChIKeyRGRFEMFALXWYTJ-PXLJZGITSA-N
MW597.89 g/mol
LogP9.88
Rot. Bonds16

About (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole

(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 172804134) has the molecular formula C39H55N3O2 and a molecular weight of 597.89 g/mol. Its IUPAC name is (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID172804134
Molecular FormulaC39H55N3O2
Molecular Weight597.89 g/mol
Exact Mass597.43
IUPAC Name(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1(CCCC)C=C([C@@H]2COC(c3cccc(C4=N[C@H](C5=CC(CCCC)(CCCC)CC=C5)CO4)n3)=N2)C=CC1
InChIInChI=1S/C39H55N3O2/c1-5-9-20-38(21-10-6-2)24-14-16-30(26-38)34-28-43-36(41-34)32-18-13-19-33(40-32)37-42-35(29-44-37)31-17-15-25-39(27-31,22-11-7-3)23-12-8-4/h13-19,26-27,34-35H,5-12,20-25,28-29H2,1-4H3/t34-,35-/m0/s1
InChIKeyRGRFEMFALXWYTJ-PXLJZGITSA-N
XLogP9.88
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 172804134) is (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole is CCCCC1(CCCC)C=C([C@@H]2COC(c3cccc(C4=N[C@H](C5=CC(CCCC)(CCCC)CC=C5)CO4)n3)=N2)C=CC1.
What is the InChIKey of (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is RGRFEMFALXWYTJ-PXLJZGITSA-N. The full InChI is InChI=1S/C39H55N3O2/c1-5-9-20-38(21-10-6-2)24-14-16-30(26-38)34-28-43-36(41-34)32-18-13-19-33(40-32)37-42-35(29-44-37)31-17-15-25-39(27-31,22-11-7-3)23-12-8-4/h13-19,26-27,34-35H,5-12,20-25,28-29H2,1-4H3/t34-,35-/m0/s1.
What are the key properties of (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 597.89 g/mol, XLogP of 9.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-2-[6-[(4R)-4-(3,3-dibutylcyclohexa-1,5-dien-1-yl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 172804134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).