prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C30H28F2N4O9 — CID 162663029

IUPACprop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2ccc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H28F2N4O9/c1-3-9-42-29(41)26-24(38)23(37)25(39)30(44-26)45-28(40)15-5-6-20(36-8-4-7-34-36)18(11-15)14(2)43-21-12-16-10-17(31)13-19(32)22(16)35-27(21)33/h3-8,10-14,23-26,30,37-39H,1,9H2,2H3,(H2,33,35)/t14-,23-,24-,25+,26-,30-/m0/s1
InChIKeyJCQIJDONBQKVLN-LAESCAJKSA-N
MW626.57 g/mol
LogP2.11
Rot. Bonds9

About prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 162663029) has the molecular formula C30H28F2N4O9 and a molecular weight of 626.57 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID162663029
Molecular FormulaC30H28F2N4O9
Molecular Weight626.57 g/mol
Exact Mass626.18
IUPAC Nameprop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2ccc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H28F2N4O9/c1-3-9-42-29(41)26-24(38)23(37)25(39)30(44-26)45-28(40)15-5-6-20(36-8-4-7-34-36)18(11-15)14(2)43-21-12-16-10-17(31)13-19(32)22(16)35-27(21)33/h3-8,10-14,23-26,30,37-39H,1,9H2,2H3,(H2,33,35)/t14-,23-,24-,25+,26-,30-/m0/s1
InChIKeyJCQIJDONBQKVLN-LAESCAJKSA-N
XLogP2.11
TPSA188.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 162663029) is prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2ccc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is JCQIJDONBQKVLN-LAESCAJKSA-N. The full InChI is InChI=1S/C30H28F2N4O9/c1-3-9-42-29(41)26-24(38)23(37)25(39)30(44-26)45-28(40)15-5-6-20(36-8-4-7-34-36)18(11-15)14(2)43-21-12-16-10-17(31)13-19(32)22(16)35-27(21)33/h3-8,10-14,23-26,30,37-39H,1,9H2,2H3,(H2,33,35)/t14-,23-,24-,25+,26-,30-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 626.57 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162663029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).