[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate

C25H27N5O4 — CID 91021040

IUPAC[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate
SMILESCOc1cc(C(=O)O[C@@]2(Cc3ccccc3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C25H27N5O4/c1-17-14-28-22(15-27-17)30-24(32)29-20-9-8-19(12-21(20)33-2)23(31)34-25(10-11-26-16-25)13-18-6-4-3-5-7-18/h3-9,12,14-15,26H,10-11,13,16H2,1-2H3,(H2,28,29,30,32)/t25-/m1/s1
InChIKeyUXFAJCUMWOUNKJ-RUZDIDTESA-N
MW461.52 g/mol
LogP3.57
Rot. Bonds7

About [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate

[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate (PubChem CID 91021040) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Name[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate
PubChem CID91021040
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate
SMILESCOc1cc(C(=O)O[C@@]2(Cc3ccccc3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C25H27N5O4/c1-17-14-28-22(15-27-17)30-24(32)29-20-9-8-19(12-21(20)33-2)23(31)34-25(10-11-26-16-25)13-18-6-4-3-5-7-18/h3-9,12,14-15,26H,10-11,13,16H2,1-2H3,(H2,28,29,30,32)/t25-/m1/s1
InChIKeyUXFAJCUMWOUNKJ-RUZDIDTESA-N
XLogP3.57
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate?
The IUPAC name of [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate (CID 91021040) is [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate.
What is the SMILES notation for [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate?
The canonical SMILES for [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate is COc1cc(C(=O)O[C@@]2(Cc3ccccc3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1.
What is the InChIKey of [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate?
The InChIKey is UXFAJCUMWOUNKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-14-28-22(15-27-17)30-24(32)29-20-9-8-19(12-21(20)33-2)23(31)34-25(10-11-26-16-25)13-18-6-4-3-5-7-18/h3-9,12,14-15,26H,10-11,13,16H2,1-2H3,(H2,28,29,30,32)/t25-/m1/s1.
What are the key properties of [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate?
[(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzylpyrrolidin-3-yl] 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate is sourced from PubChem (CID 91021040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).