tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H29NO6 — CID 69135366

IUPACtert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-21,29H,13-16H2,1-3H3/t20-,21?/m0/s1
InChIKeyNYXHLZJXOHJLAM-BGERDNNASA-N
MW463.53 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69135366) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID69135366
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nametert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-21,29H,13-16H2,1-3H3/t20-,21?/m0/s1
InChIKeyNYXHLZJXOHJLAM-BGERDNNASA-N
XLogP4.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69135366) is tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(O)=C1C(=O)OC(CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NYXHLZJXOHJLAM-BGERDNNASA-N. The full InChI is InChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-21,29H,13-16H2,1-3H3/t20-,21?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69135366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).