1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C24H34N6O2 — CID 71462597

IUPAC1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C24H34N6O2/c1-27(2)16-20-17-30(26-25-20)21-15-22(24(32)28-13-6-7-14-28)29(18-21)23(31)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,17,21-22H,6-8,11-16,18H2,1-2H3/t21-,22-/m0/s1
InChIKeyRWHQITUHAXJAQA-VXKWHMMOSA-N
MW438.58 g/mol
LogP2.13
Rot. Bonds8

About 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71462597) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID71462597
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C24H34N6O2/c1-27(2)16-20-17-30(26-25-20)21-15-22(24(32)28-13-6-7-14-28)29(18-21)23(31)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,17,21-22H,6-8,11-16,18H2,1-2H3/t21-,22-/m0/s1
InChIKeyRWHQITUHAXJAQA-VXKWHMMOSA-N
XLogP2.13
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71462597) is 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is CN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1.
What is the InChIKey of 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is RWHQITUHAXJAQA-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-27(2)16-20-17-30(26-25-20)21-15-22(24(32)28-13-6-7-14-28)29(18-21)23(31)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,17,21-22H,6-8,11-16,18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 438.58 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71462597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).