(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole

C37H39N3O2 — CID 170932529

IUPAC(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@H](C(C)(C)C)CO5)c(C)cc4C)cc1n3-c1ncccc1C2(C)C
InChIInChI=1S/C37H39N3O2/c1-20-13-26-25-16-23(4)31(18-29(25)40-33(26)28(14-20)37(8,9)27-11-10-12-38-34(27)40)42-30-17-24(21(2)15-22(30)3)35-39-32(19-41-35)36(5,6)7/h10-18,32H,19H2,1-9H3/t32-/m0/s1
InChIKeyKWGOSIPPOVGYIO-YTTGMZPUSA-N
MW557.74 g/mol
LogP9.04
Rot. Bonds3

About (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole

(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 170932529) has the molecular formula C37H39N3O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID170932529
Molecular FormulaC37H39N3O2
Molecular Weight557.74 g/mol
Exact Mass557.30
IUPAC Name(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@H](C(C)(C)C)CO5)c(C)cc4C)cc1n3-c1ncccc1C2(C)C
InChIInChI=1S/C37H39N3O2/c1-20-13-26-25-16-23(4)31(18-29(25)40-33(26)28(14-20)37(8,9)27-11-10-12-38-34(27)40)42-30-17-24(21(2)15-22(30)3)35-39-32(19-41-35)36(5,6)7/h10-18,32H,19H2,1-9H3/t32-/m0/s1
InChIKeyKWGOSIPPOVGYIO-YTTGMZPUSA-N
XLogP9.04
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(4R)-2-[3-methyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole
CID 170934978
(4R,5R)-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
CID 170932351
4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170933054
(3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935793
4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170935846
(4R)-2-[5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4-cyclopentyl-4,5-dihydro-1,3-oxazole
CID 170932697
(3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
CID 170934798
(4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 170932447
(4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170935740
10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine
CID 140754930
(4S)-4-tert-butyl-2-[8'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl]-4,5-dihydro-1,3-oxazole
CID 102288659
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane
CID 53380990

Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole (CID 170932529) is (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole is Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@H](C(C)(C)C)CO5)c(C)cc4C)cc1n3-c1ncccc1C2(C)C.
What is the InChIKey of (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is KWGOSIPPOVGYIO-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H39N3O2/c1-20-13-26-25-16-23(4)31(18-29(25)40-33(26)28(14-20)37(8,9)27-11-10-12-38-34(27)40)42-30-17-24(21(2)15-22(30)3)35-39-32(19-41-35)36(5,6)7/h10-18,32H,19H2,1-9H3/t32-/m0/s1.
What are the key properties of (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 557.74 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butyl-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 170932529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).