N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide

C26H32ClN3O4 — CID 68959770

IUPACN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIInChI=1S/C26H32ClN3O4/c27-20-7-8-23-19(15-20)16-26(34-23)9-13-29(14-10-26)17-21(31)18-33-24-6-2-1-5-22(24)28-25(32)30-11-3-4-12-30/h1-2,5-8,15,21,31H,3-4,9-14,16-18H2,(H,28,32)/t21-/m0/s1
InChIKeyDUKMTYTZDQEOLB-NRFANRHFSA-N
MW486.01 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide

N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide (PubChem CID 68959770) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide
PubChem CID68959770
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC NameN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIInChI=1S/C26H32ClN3O4/c27-20-7-8-23-19(15-20)16-26(34-23)9-13-29(14-10-26)17-21(31)18-33-24-6-2-1-5-22(24)28-25(32)30-11-3-4-12-30/h1-2,5-8,15,21,31H,3-4,9-14,16-18H2,(H,28,32)/t21-/m0/s1
InChIKeyDUKMTYTZDQEOLB-NRFANRHFSA-N
XLogP4.18
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide (CID 68959770) is N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1.
What is the InChIKey of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DUKMTYTZDQEOLB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c27-20-7-8-23-19(15-20)16-26(34-23)9-13-29(14-10-26)17-21(31)18-33-24-6-2-1-5-22(24)28-25(32)30-11-3-4-12-30/h1-2,5-8,15,21,31H,3-4,9-14,16-18H2,(H,28,32)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide?
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 486.01 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 68959770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).