1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride

C22H31ClN6O2 — CID 71450088

IUPAC1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C22H30N6O2.ClH/c23-14-18-15-28(25-24-18)19-13-20(22(30)26-11-4-5-12-26)27(16-19)21(29)10-6-9-17-7-2-1-3-8-17;/h1-3,7-8,15,19-20H,4-6,9-14,16,23H2;1H/t19-,20-;/m0./s1
InChIKeyCSLWILGCRZGZDE-FKLPMGAJSA-N
MW446.98 g/mol
LogP1.95
Rot. Bonds7

About 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride

1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride (PubChem CID 71450088) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
PubChem CID71450088
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C22H30N6O2.ClH/c23-14-18-15-28(25-24-18)19-13-20(22(30)26-11-4-5-12-26)27(16-19)21(29)10-6-9-17-7-2-1-3-8-17;/h1-3,7-8,15,19-20H,4-6,9-14,16,23H2;1H/t19-,20-;/m0./s1
InChIKeyCSLWILGCRZGZDE-FKLPMGAJSA-N
XLogP1.95
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride (CID 71450088) is 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride is Cl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1.
What is the InChIKey of 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The InChIKey is CSLWILGCRZGZDE-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H30N6O2.ClH/c23-14-18-15-28(25-24-18)19-13-20(22(30)26-11-4-5-12-26)27(16-19)21(29)10-6-9-17-7-2-1-3-8-17;/h1-3,7-8,15,19-20H,4-6,9-14,16,23H2;1H/t19-,20-;/m0./s1.
What are the key properties of 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride?
1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 71450088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).