methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate

C21H35N5O4 — CID 118313185

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)C
InChIInChI=1S/C21H35N5O4/c1-14(2)26-17(6-5-9-23-21(28)29-4)12-18(24-26)15(3)25(16-7-8-16)20(27)19-13-22-10-11-30-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,23,28)/t15-,19-/m1/s1
InChIKeyGBJZVULOHRGAMN-DNVCBOLYSA-N
MW421.54 g/mol
LogP1.79
Rot. Bonds9

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate (PubChem CID 118313185) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
PubChem CID118313185
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)C
InChIInChI=1S/C21H35N5O4/c1-14(2)26-17(6-5-9-23-21(28)29-4)12-18(24-26)15(3)25(16-7-8-16)20(27)19-13-22-10-11-30-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,23,28)/t15-,19-/m1/s1
InChIKeyGBJZVULOHRGAMN-DNVCBOLYSA-N
XLogP1.79
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate (CID 118313185) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)C.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The InChIKey is GBJZVULOHRGAMN-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-14(2)26-17(6-5-9-23-21(28)29-4)12-18(24-26)15(3)25(16-7-8-16)20(27)19-13-22-10-11-30-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,23,28)/t15-,19-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).