2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide

C23H25ClN6O4 — CID 69145828

IUPAC2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccccc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C23H25ClN6O4/c24-16-5-6-19-15(11-16)12-23(34-19)7-9-30(10-8-23)13-17(31)14-33-20-4-2-1-3-18(20)21(32)25-22-26-28-29-27-22/h1-6,11,17,31H,7-10,12-14H2,(H2,25,26,27,28,29,32)/t17-/m1/s1
InChIKeyVCOGITWISLZFKJ-QGZVFWFLSA-N
MW484.94 g/mol
LogP2.31
Rot. Bonds7

About 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide

2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 69145828) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID69145828
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Name2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccccc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C23H25ClN6O4/c24-16-5-6-19-15(11-16)12-23(34-19)7-9-30(10-8-23)13-17(31)14-33-20-4-2-1-3-18(20)21(32)25-22-26-28-29-27-22/h1-6,11,17,31H,7-10,12-14H2,(H2,25,26,27,28,29,32)/t17-/m1/s1
InChIKeyVCOGITWISLZFKJ-QGZVFWFLSA-N
XLogP2.31
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide (CID 69145828) is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccccc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VCOGITWISLZFKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c24-16-5-6-19-15(11-16)12-23(34-19)7-9-30(10-8-23)13-17(31)14-33-20-4-2-1-3-18(20)21(32)25-22-26-28-29-27-22/h1-6,11,17,31H,7-10,12-14H2,(H2,25,26,27,28,29,32)/t17-/m1/s1.
What are the key properties of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide?
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 484.94 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 69145828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).