[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate

C23H25N3O5 — CID 155997861

IUPAC[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate
SMILESNC(=O)C[C@H]1CN(C(=O)c2c3c(c[nH]c2=O)CCCC3)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H25N3O5/c24-19(27)10-16-12-26(13-18(16)31-23(30)14-6-2-1-3-7-14)22(29)20-17-9-5-4-8-15(17)11-25-21(20)28/h1-3,6-7,11,16,18H,4-5,8-10,12-13H2,(H2,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyCASFOXAPJHAXFB-FUHWJXTLSA-N
MW423.47 g/mol
LogP1.43
Rot. Bonds5

About [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate

[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate (PubChem CID 155997861) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate
PubChem CID155997861
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate
SMILESNC(=O)C[C@H]1CN(C(=O)c2c3c(c[nH]c2=O)CCCC3)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H25N3O5/c24-19(27)10-16-12-26(13-18(16)31-23(30)14-6-2-1-3-7-14)22(29)20-17-9-5-4-8-15(17)11-25-21(20)28/h1-3,6-7,11,16,18H,4-5,8-10,12-13H2,(H2,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyCASFOXAPJHAXFB-FUHWJXTLSA-N
XLogP1.43
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate (CID 155997861) is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate is NC(=O)C[C@H]1CN(C(=O)c2c3c(c[nH]c2=O)CCCC3)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate?
The InChIKey is CASFOXAPJHAXFB-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H25N3O5/c24-19(27)10-16-12-26(13-18(16)31-23(30)14-6-2-1-3-7-14)22(29)20-17-9-5-4-8-15(17)11-25-21(20)28/h1-3,6-7,11,16,18H,4-5,8-10,12-13H2,(H2,24,27)(H,25,28)/t16-,18+/m0/s1.
What are the key properties of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate?
[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate has a molecular weight of 423.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 155997861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).