8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H35N3O5S — CID 6671126

IUPAC8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C28H35N3O5S/c1-2-35-26-22(9-6-15-32)23(20-10-16-37-18-20)17-24(36-26)25(33)30-13-11-28(12-14-30)27(34)29-19-31(28)21-7-4-3-5-8-21/h3-5,7-8,10,16-18,22-23,26,32H,2,6,9,11-15,19H2,1H3,(H,29,34)/t22-,23-,26-/m1/s1
InChIKeyQSRFVVWREDNFQM-JQYIIUTOSA-N
MW525.67 g/mol
LogP3.45
Rot. Bonds8

About 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6671126) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6671126
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C28H35N3O5S/c1-2-35-26-22(9-6-15-32)23(20-10-16-37-18-20)17-24(36-26)25(33)30-13-11-28(12-14-30)27(34)29-19-31(28)21-7-4-3-5-8-21/h3-5,7-8,10,16-18,22-23,26,32H,2,6,9,11-15,19H2,1H3,(H,29,34)/t22-,23-,26-/m1/s1
InChIKeyQSRFVVWREDNFQM-JQYIIUTOSA-N
XLogP3.45
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6671126) is 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCO[C@@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO.
What is the InChIKey of 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QSRFVVWREDNFQM-JQYIIUTOSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-2-35-26-22(9-6-15-32)23(20-10-16-37-18-20)17-24(36-26)25(33)30-13-11-28(12-14-30)27(34)29-19-31(28)21-7-4-3-5-8-21/h3-5,7-8,10,16-18,22-23,26,32H,2,6,9,11-15,19H2,1H3,(H,29,34)/t22-,23-,26-/m1/s1.
What are the key properties of 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 525.67 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6671126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).