(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C33H44N8O4 — CID 166965976

IUPAC(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CC[C@@H](O)C1)c1cc(CN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1
InChIInChI=1S/C33H44N8O4/c1-21(2)31(33(44)40-12-9-25(42)20-40)30-15-22(37-45-30)18-38-10-7-23(8-11-38)39-13-14-41-24(19-39)17-34-32-28(41)16-27(35-36-32)26-5-3-4-6-29(26)43/h3-6,15-16,21,23-25,31,42-43H,7-14,17-20H2,1-2H3,(H,34,36)/t24-,25+,31+/m0/s1
InChIKeyIDZPDCXDKDENBO-NVDQFQLTSA-N
MW616.77 g/mol
LogP2.75
Rot. Bonds7

About (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 166965976) has the molecular formula C33H44N8O4 and a molecular weight of 616.77 g/mol. Its IUPAC name is (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID166965976
Molecular FormulaC33H44N8O4
Molecular Weight616.77 g/mol
Exact Mass616.35
IUPAC Name(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CC[C@@H](O)C1)c1cc(CN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1
InChIInChI=1S/C33H44N8O4/c1-21(2)31(33(44)40-12-9-25(42)20-40)30-15-22(37-45-30)18-38-10-7-23(8-11-38)39-13-14-41-24(19-39)17-34-32-28(41)16-27(35-36-32)26-5-3-4-6-29(26)43/h3-6,15-16,21,23-25,31,42-43H,7-14,17-20H2,1-2H3,(H,34,36)/t24-,25+,31+/m0/s1
InChIKeyIDZPDCXDKDENBO-NVDQFQLTSA-N
XLogP2.75
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 166965976) is (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](C(=O)N1CC[C@@H](O)C1)c1cc(CN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1.
What is the InChIKey of (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is IDZPDCXDKDENBO-NVDQFQLTSA-N. The full InChI is InChI=1S/C33H44N8O4/c1-21(2)31(33(44)40-12-9-25(42)20-40)30-15-22(37-45-30)18-38-10-7-23(8-11-38)39-13-14-41-24(19-39)17-34-32-28(41)16-27(35-36-32)26-5-3-4-6-29(26)43/h3-6,15-16,21,23-25,31,42-43H,7-14,17-20H2,1-2H3,(H,34,36)/t24-,25+,31+/m0/s1.
What are the key properties of (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 616.77 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 166965976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).