(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C43H45N5O6 — CID 23874639

IUPAC(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc(C(C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C43H45N5O6/c1-28-40(42(2,3)30-16-18-33(52-4)19-17-30)38(20-22-46-26-31(21-23-49)44-45-46)54-43(28)34-12-5-6-13-35(34)47(41(43)51)25-29-10-9-11-32(24-29)48-36-14-7-8-15-37(36)53-27-39(48)50/h5-19,24,26,28,38,40,49H,20-23,25,27H2,1-4H3/t28-,38+,40-,43+/m1/s1
InChIKeyCZEJDXJTTPWNFQ-GYRDBHSJSA-N
MW727.86 g/mol
LogP6.34
Rot. Bonds11

About (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23874639) has the molecular formula C43H45N5O6 and a molecular weight of 727.86 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23874639
Molecular FormulaC43H45N5O6
Molecular Weight727.86 g/mol
Exact Mass727.34
IUPAC Name(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc(C(C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C43H45N5O6/c1-28-40(42(2,3)30-16-18-33(52-4)19-17-30)38(20-22-46-26-31(21-23-49)44-45-46)54-43(28)34-12-5-6-13-35(34)47(41(43)51)25-29-10-9-11-32(24-29)48-36-14-7-8-15-37(36)53-27-39(48)50/h5-19,24,26,28,38,40,49H,20-23,25,27H2,1-4H3/t28-,38+,40-,43+/m1/s1
InChIKeyCZEJDXJTTPWNFQ-GYRDBHSJSA-N
XLogP6.34
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23789144
(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986179
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23846742
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901223
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23985145
(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23815799
(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23902530
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 44511206
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956302
(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23958298
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23872529
N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23902528

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23874639) is (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc(C(C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@@H]2C)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is CZEJDXJTTPWNFQ-GYRDBHSJSA-N. The full InChI is InChI=1S/C43H45N5O6/c1-28-40(42(2,3)30-16-18-33(52-4)19-17-30)38(20-22-46-26-31(21-23-49)44-45-46)54-43(28)34-12-5-6-13-35(34)47(41(43)51)25-29-10-9-11-32(24-29)48-36-14-7-8-15-37(36)53-27-39(48)50/h5-19,24,26,28,38,40,49H,20-23,25,27H2,1-4H3/t28-,38+,40-,43+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 727.86 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).