(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C38H41N3O2 — CID 170933690

IUPAC(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCc1cc(Oc2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2=N[C@@H]3CCC[C@@H]3O2)c1
InChIInChI=1S/C38H41N3O2/c1-23-17-24(36-40-31-9-8-10-34(31)43-36)19-28(18-23)42-27-12-13-29-30-20-25(37(2,3)4)11-14-32(30)41(33(29)22-27)35-21-26(15-16-39-35)38(5,6)7/h11-22,31,34H,8-10H2,1-7H3/t31-,34+/m1/s1
InChIKeyFBHSJXOFAQJGMF-FJQKOURKSA-N
MW571.77 g/mol
LogP9.57
Rot. Bonds4

About (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 170933690) has the molecular formula C38H41N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID170933690
Molecular FormulaC38H41N3O2
Molecular Weight571.77 g/mol
Exact Mass571.32
IUPAC Name(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCc1cc(Oc2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2=N[C@@H]3CCC[C@@H]3O2)c1
InChIInChI=1S/C38H41N3O2/c1-23-17-24(36-40-31-9-8-10-34(31)43-36)19-28(18-23)42-27-12-13-29-30-20-25(37(2,3)4)11-14-32(30)41(33(29)22-27)35-21-26(15-16-39-35)38(5,6)7/h11-22,31,34H,8-10H2,1-7H3/t31-,34+/m1/s1
InChIKeyFBHSJXOFAQJGMF-FJQKOURKSA-N
XLogP9.57
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-cyclohexyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 170932836
(4R)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-pyridin-2-ylphenyl]-4-cyclohexyl-4,5-dihydro-1,3-oxazole
CID 170934775
(4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole
CID 170933149
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
(3aR,6aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935023
(4R)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170933021
6-tert-butyl-2-[3-[3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 159054431
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-6-(4-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651858
6-tert-butyl-2-[3-[4-tert-butyl-3-(3,5-diphenylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652385
9-(4-tert-butyl-2-pyridinyl)-2-[3-phenyl-5-[3-[3-phenyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]phenoxy]-6-(2-phenylpropan-2-yl)carbazole
CID 159884524
6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 161137639

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 170933690) is (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is Cc1cc(Oc2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2=N[C@@H]3CCC[C@@H]3O2)c1.
What is the InChIKey of (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is FBHSJXOFAQJGMF-FJQKOURKSA-N. The full InChI is InChI=1S/C38H41N3O2/c1-23-17-24(36-40-31-9-8-10-34(31)43-36)19-28(18-23)42-27-12-13-29-30-20-25(37(2,3)4)11-14-32(30)41(33(29)22-27)35-21-26(15-16-39-35)38(5,6)7/h11-22,31,34H,8-10H2,1-7H3/t31-,34+/m1/s1.
What are the key properties of (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 571.77 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 170933690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).