2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

C20H33N5O2 — CID 166622917

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCC(O)(Cn3ccnc3)CC2)N1CC1CC1
InChIInChI=1S/C20H33N5O2/c21-12-18-4-3-17(25(18)13-16-1-2-16)11-19(26)24-8-5-20(27,6-9-24)14-23-10-7-22-15-23/h7,10,15-18,27H,1-6,8-9,11-14,21H2/t17-,18+/m0/s1
InChIKeyTXGRRNUBWNRUCO-ZWKOTPCHSA-N
MW375.52 g/mol
LogP0.83
Rot. Bonds7

About 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 166622917) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID166622917
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCC(O)(Cn3ccnc3)CC2)N1CC1CC1
InChIInChI=1S/C20H33N5O2/c21-12-18-4-3-17(25(18)13-16-1-2-16)11-19(26)24-8-5-20(27,6-9-24)14-23-10-7-22-15-23/h7,10,15-18,27H,1-6,8-9,11-14,21H2/t17-,18+/m0/s1
InChIKeyTXGRRNUBWNRUCO-ZWKOTPCHSA-N
XLogP0.83
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 166622917) is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is NC[C@H]1CC[C@@H](CC(=O)N2CCC(O)(Cn3ccnc3)CC2)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is TXGRRNUBWNRUCO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H33N5O2/c21-12-18-4-3-17(25(18)13-16-1-2-16)11-19(26)24-8-5-20(27,6-9-24)14-23-10-7-22-15-23/h7,10,15-18,27H,1-6,8-9,11-14,21H2/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 375.52 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166622917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).