(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide

C20H26N6O3 — CID 155526172

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIInChI=1S/C20H26N6O3/c1-22-19(27)17-8-15(26-11-16(23-24-26)12-3-4-12)10-25(17)20(28)13-5-6-14(9-21)18(7-13)29-2/h5-7,11-12,15,17H,3-4,8-10,21H2,1-2H3,(H,22,27)/t15-,17-/m0/s1
InChIKeyVCRLFUQSJVUXSF-RDJZCZTQSA-N
MW398.47 g/mol
LogP0.82
Rot. Bonds6

About (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 155526172) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide
PubChem CID155526172
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIInChI=1S/C20H26N6O3/c1-22-19(27)17-8-15(26-11-16(23-24-26)12-3-4-12)10-25(17)20(28)13-5-6-14(9-21)18(7-13)29-2/h5-7,11-12,15,17H,3-4,8-10,21H2,1-2H3,(H,22,27)/t15-,17-/m0/s1
InChIKeyVCRLFUQSJVUXSF-RDJZCZTQSA-N
XLogP0.82
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide (CID 155526172) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)c1ccc(CN)c(OC)c1.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VCRLFUQSJVUXSF-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-22-19(27)17-8-15(26-11-16(23-24-26)12-3-4-12)10-25(17)20(28)13-5-6-14(9-21)18(7-13)29-2/h5-7,11-12,15,17H,3-4,8-10,21H2,1-2H3,(H,22,27)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).