N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide

C16H23N5O2 — CID 128982032

IUPACN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide
SMILESCO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3nnn(C)c3c2)N(C)C1
InChIInChI=1S/C16H23N5O2/c1-19-10-13(23-4)8-12(19)9-20(2)16(22)11-5-6-14-15(7-11)21(3)18-17-14/h5-7,12-13H,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyISZVQHWAYRDQLO-STQMWFEESA-N
MW317.39 g/mol
LogP0.76
Rot. Bonds4

About N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide

N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide (PubChem CID 128982032) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide
PubChem CID128982032
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide
SMILESCO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3nnn(C)c3c2)N(C)C1
InChIInChI=1S/C16H23N5O2/c1-19-10-13(23-4)8-12(19)9-20(2)16(22)11-5-6-14-15(7-11)21(3)18-17-14/h5-7,12-13H,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyISZVQHWAYRDQLO-STQMWFEESA-N
XLogP0.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide (CID 128982032) is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide is CO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3nnn(C)c3c2)N(C)C1.
What is the InChIKey of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide?
The InChIKey is ISZVQHWAYRDQLO-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N5O2/c1-19-10-13(23-4)8-12(19)9-20(2)16(22)11-5-6-14-15(7-11)21(3)18-17-14/h5-7,12-13H,8-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide?
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 128982032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).