3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C40H45N5O5 — CID 23817558

IUPAC3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21
InChIInChI=1S/C40H45N5O5/c1-3-22-42-35-17-16-32(44-27-45(31-13-5-4-6-14-31)39(37(44)48)18-20-41-21-19-39)24-34(35)40(50,38(42)49)28(2)10-9-15-36(47)43-25-30-12-8-7-11-29(30)23-33(43)26-46/h3-14,16-17,24,28,33,41,46,50H,1,15,18-23,25-27H2,2H3/b10-9+/t28-,33-,40+/m0/s1
InChIKeyBXPCEDBOXFEPSV-UJDLCULXSA-N
MW675.83 g/mol
LogP3.87
Rot. Bonds9

About 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23817558) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23817558
Molecular FormulaC40H45N5O5
Molecular Weight675.83 g/mol
Exact Mass675.34
IUPAC Name3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21
InChIInChI=1S/C40H45N5O5/c1-3-22-42-35-17-16-32(44-27-45(31-13-5-4-6-14-31)39(37(44)48)18-20-41-21-19-39)24-34(35)40(50,38(42)49)28(2)10-9-15-36(47)43-25-30-12-8-7-11-29(30)23-33(43)26-46/h3-14,16-17,24,28,33,41,46,50H,1,15,18-23,25-27H2,2H3/b10-9+/t28-,33-,40+/m0/s1
InChIKeyBXPCEDBOXFEPSV-UJDLCULXSA-N
XLogP3.87
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
CID 23759727
(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one
CID 23930324
(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23759836
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one
CID 23957978
2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one
CID 23817889
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23874214
(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-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
CID 23788875
4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
CID 23957785
(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
CID 23930283
(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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23957982
2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one
CID 23788793
(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one
CID 23930002

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23817558) is 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21.
What is the InChIKey of 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is BXPCEDBOXFEPSV-UJDLCULXSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-3-22-42-35-17-16-32(44-27-45(31-13-5-4-6-14-31)39(37(44)48)18-20-41-21-19-39)24-34(35)40(50,38(42)49)28(2)10-9-15-36(47)43-25-30-12-8-7-11-29(30)23-33(43)26-46/h3-14,16-17,24,28,33,41,46,50H,1,15,18-23,25-27H2,2H3/b10-9+/t28-,33-,40+/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 675.83 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23817558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).