tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate

C22H29ClN4O3 — CID 44569364

IUPACtert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(29)27-13-4-6-19(27)20(28)26-11-5-10-24-17-9-12-25-18-14-15(23)7-8-16(17)18/h7-9,12,14,19H,4-6,10-11,13H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1
InChIKeyOPQRWGFIPADHTJ-IBGZPJMESA-N
MW432.95 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 44569364) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID44569364
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nametert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(29)27-13-4-6-19(27)20(28)26-11-5-10-24-17-9-12-25-18-14-15(23)7-8-16(17)18/h7-9,12,14,19H,4-6,10-11,13H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1
InChIKeyOPQRWGFIPADHTJ-IBGZPJMESA-N
XLogP4.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate (CID 44569364) is tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OPQRWGFIPADHTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(29)27-13-4-6-19(27)20(28)26-11-5-10-24-17-9-12-25-18-14-15(23)7-8-16(17)18/h7-9,12,14,19H,4-6,10-11,13H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44569364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).