(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol

C36H49N3O4 — CID 163176960

IUPAC(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol
SMILESCC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)[C@@H](O)[C@@H](CCC1)CC2
InChIInChI=1S/C36H49N3O4/c1-2-36-16-3-6-26(13-18-36)35(42)30(8-4-17-36)31(40)11-9-25-10-12-32(41)33(22-25)43-21-15-28(23-29-7-5-19-38-29)27-14-20-39-34(37)24-27/h5,7,10,12,14,19,22,24,26,28,30-31,35,38-42H,2-3,6,8-9,11,13,15-16,18,20-21,23,37H2,1H3/t26-,28+,30+,31+,35-,36-/m0/s1
InChIKeyXQQXVYDALUIJJU-ANWXMJJJSA-N
MW587.81 g/mol
LogP5.33
Rot. Bonds12

About (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol

(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol (PubChem CID 163176960) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol
PubChem CID163176960
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Name(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol
SMILESCC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)[C@@H](O)[C@@H](CCC1)CC2
InChIInChI=1S/C36H49N3O4/c1-2-36-16-3-6-26(13-18-36)35(42)30(8-4-17-36)31(40)11-9-25-10-12-32(41)33(22-25)43-21-15-28(23-29-7-5-19-38-29)27-14-20-39-34(37)24-27/h5,7,10,12,14,19,22,24,26,28,30-31,35,38-42H,2-3,6,8-9,11,13,15-16,18,20-21,23,37H2,1H3/t26-,28+,30+,31+,35-,36-/m0/s1
InChIKeyXQQXVYDALUIJJU-ANWXMJJJSA-N
XLogP5.33
TPSA123.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol?
The IUPAC name of (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol (CID 163176960) is (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol.
What is the SMILES notation for (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol?
The canonical SMILES for (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol is CC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)[C@@H](O)[C@@H](CCC1)CC2.
What is the InChIKey of (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol?
The InChIKey is XQQXVYDALUIJJU-ANWXMJJJSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-2-36-16-3-6-26(13-18-36)35(42)30(8-4-17-36)31(40)11-9-25-10-12-32(41)33(22-25)43-21-15-28(23-29-7-5-19-38-29)27-14-20-39-34(37)24-27/h5,7,10,12,14,19,22,24,26,28,30-31,35,38-42H,2-3,6,8-9,11,13,15-16,18,20-21,23,37H2,1H3/t26-,28+,30+,31+,35-,36-/m0/s1.
What are the key properties of (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol?
(1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol has a molecular weight of 587.81 g/mol, XLogP of 5.33, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R)-3-[(1R)-3-[3-[(3S)-3-(6-amino-1,2-dihydropyridin-4-yl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-7-ethylbicyclo[5.3.2]dodec-5-yn-2-ol is sourced from PubChem (CID 163176960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).