ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

C27H35N3O4S — CID 56835569

IUPACethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C27H35N3O4S/c1-7-34-26(32)22-17-21-18-30(35(33)27(2,3)4)23(13-15-31)24(21)25(28-22)20-12-8-10-19(16-20)11-9-14-29(5)6/h8,10,12,16-17,23,31H,7,13-15,18H2,1-6H3/t23-,35?/m1/s1
InChIKeyGWVPGXSETGAAGJ-MMHRDOBHSA-N
MW497.66 g/mol
LogP3.54
Rot. Bonds7

About ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (PubChem CID 56835569) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
PubChem CID56835569
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Nameethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C27H35N3O4S/c1-7-34-26(32)22-17-21-18-30(35(33)27(2,3)4)23(13-15-31)24(21)25(28-22)20-12-8-10-19(16-20)11-9-14-29(5)6/h8,10,12,16-17,23,31H,7,13-15,18H2,1-6H3/t23-,35?/m1/s1
InChIKeyGWVPGXSETGAAGJ-MMHRDOBHSA-N
XLogP3.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (CID 56835569) is ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is CCOC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2.
What is the InChIKey of ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is GWVPGXSETGAAGJ-MMHRDOBHSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-7-34-26(32)22-17-21-18-30(35(33)27(2,3)4)23(13-15-31)24(21)25(28-22)20-12-8-10-19(16-20)11-9-14-29(5)6/h8,10,12,16-17,23,31H,7,13-15,18H2,1-6H3/t23-,35?/m1/s1.
What are the key properties of ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 497.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 56835569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).