(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one

C36H38ClN3O5 — CID 23759921

IUPAC(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C36H38ClN3O5/c1-24(8-6-14-34(43)39-22-27-11-3-2-10-26(27)19-30(39)23-41)36(45)31-20-28(37)15-16-32(31)40(35(36)44)21-25-9-7-12-29(18-25)38-17-5-4-13-33(38)42/h2-3,6-12,15-16,18,20,24,30,41,45H,4-5,13-14,17,19,21-23H2,1H3/b8-6+/t24-,30-,36+/m0/s1
InChIKeyVEKFJNZNXOSPDZ-GIYPFFIWSA-N
MW628.17 g/mol
LogP5.12
Rot. Bonds8

About (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23759921) has the molecular formula C36H38ClN3O5 and a molecular weight of 628.17 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
PubChem CID23759921
Molecular FormulaC36H38ClN3O5
Molecular Weight628.17 g/mol
Exact Mass627.25
IUPAC Name(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C36H38ClN3O5/c1-24(8-6-14-34(43)39-22-27-11-3-2-10-26(27)19-30(39)23-41)36(45)31-20-28(37)15-16-32(31)40(35(36)44)21-25-9-7-12-29(18-25)38-17-5-4-13-33(38)42/h2-3,6-12,15-16,18,20,24,30,41,45H,4-5,13-14,17,19,21-23H2,1H3/b8-6+/t24-,30-,36+/m0/s1
InChIKeyVEKFJNZNXOSPDZ-GIYPFFIWSA-N
XLogP5.12
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (CID 23759921) is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is VEKFJNZNXOSPDZ-GIYPFFIWSA-N. The full InChI is InChI=1S/C36H38ClN3O5/c1-24(8-6-14-34(43)39-22-27-11-3-2-10-26(27)19-30(39)23-41)36(45)31-20-28(37)15-16-32(31)40(35(36)44)21-25-9-7-12-29(18-25)38-17-5-4-13-33(38)42/h2-3,6-12,15-16,18,20,24,30,41,45H,4-5,13-14,17,19,21-23H2,1H3/b8-6+/t24-,30-,36+/m0/s1.
What are the key properties of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 628.17 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23759921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).