(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

C33H31N3O2 — CID 170934978

IUPAC(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
SMILES[2H]C([2H])([2H])[C@@H]1COC(c2cc(C)cc(Oc3cc4c(cc3C)c3cc(C)cc5c3n4-c3ncccc3C5(C)C)c2)=N1
InChIInChI=1S/C33H31N3O2/c1-18-10-22(32-35-21(4)17-37-32)15-23(11-18)38-29-16-28-24(14-20(29)3)25-12-19(2)13-27-30(25)36(28)31-26(33(27,5)6)8-7-9-34-31/h7-16,21H,17H2,1-6H3/t21-/m1/s1/i4D3
InChIKeyJBNJMHCYLGQVGY-WXZCQRFNSA-N
MW504.65 g/mol
LogP7.70
Rot. Bonds4

About (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

(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 (PubChem CID 170934978) has the molecular formula C33H31N3O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170934978
Molecular FormulaC33H31N3O2
Molecular Weight504.65 g/mol
Exact Mass504.26
IUPAC Name(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
SMILES[2H]C([2H])([2H])[C@@H]1COC(c2cc(C)cc(Oc3cc4c(cc3C)c3cc(C)cc5c3n4-c3ncccc3C5(C)C)c2)=N1
InChIInChI=1S/C33H31N3O2/c1-18-10-22(32-35-21(4)17-37-32)15-23(11-18)38-29-16-28-24(14-20(29)3)25-12-19(2)13-27-30(25)36(28)31-26(33(27,5)6)8-7-9-34-31/h7-16,21H,17H2,1-6H3/t21-/m1/s1/i4D3
InChIKeyJBNJMHCYLGQVGY-WXZCQRFNSA-N
XLogP7.70
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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)-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
(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
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
(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
(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]indeno[1,2-d][1,3]oxazole
CID 170934347
(4R)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170935937
(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)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-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]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole
CID 170934677

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])[C@@H]1COC(c2cc(C)cc(Oc3cc4c(cc3C)c3cc(C)cc5c3n4-c3ncccc3C5(C)C)c2)=N1.
What is the InChIKey of (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?
The InChIKey is JBNJMHCYLGQVGY-WXZCQRFNSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-18-10-22(32-35-21(4)17-37-32)15-23(11-18)38-29-16-28-24(14-20(29)3)25-12-19(2)13-27-30(25)36(28)31-26(33(27,5)6)8-7-9-34-31/h7-16,21H,17H2,1-6H3/t21-/m1/s1/i4D3.
What are the key properties of (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?
(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 has a molecular weight of 504.65 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170934978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).