but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C33H41ClN4O4 — CID 70650136

IUPACbut-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OC2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C33H41ClN4O4/c1-2-3-20-41-33(39)38-15-12-28-29-23-25(34)6-9-30(29)35-31(28)32(38)24-4-7-26(8-5-24)42-27-10-13-36(14-11-27)16-17-37-18-21-40-22-19-37/h4-5,7-9,23,25,27,32,35H,6,10-22H2,1H3/t25?,32-/m0/s1
InChIKeyVDFCQQOFLSVYKT-WYYRYWFOSA-N
MW593.17 g/mol
LogP2.87
Rot. Bonds7

About but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650136) has the molecular formula C33H41ClN4O4 and a molecular weight of 593.17 g/mol. Its IUPAC name is but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650136
Molecular FormulaC33H41ClN4O4
Molecular Weight593.17 g/mol
Exact Mass592.28
IUPAC Namebut-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OC2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C33H41ClN4O4/c1-2-3-20-41-33(39)38-15-12-28-29-23-25(34)6-9-30(29)35-31(28)32(38)24-4-7-26(8-5-24)42-27-10-13-36(14-11-27)16-17-37-18-21-40-22-19-37/h4-5,7-9,23,25,27,32,35H,6,10-22H2,1H3/t25?,32-/m0/s1
InChIKeyVDFCQQOFLSVYKT-WYYRYWFOSA-N
XLogP2.87
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650136) is but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OC2CCN(CCN3CCOCC3)CC2)cc1.
What is the InChIKey of but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is VDFCQQOFLSVYKT-WYYRYWFOSA-N. The full InChI is InChI=1S/C33H41ClN4O4/c1-2-3-20-41-33(39)38-15-12-28-29-23-25(34)6-9-30(29)35-31(28)32(38)24-4-7-26(8-5-24)42-27-10-13-36(14-11-27)16-17-37-18-21-40-22-19-37/h4-5,7-9,23,25,27,32,35H,6,10-22H2,1H3/t25?,32-/m0/s1.
What are the key properties of but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 593.17 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).