N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C21H27ClN6O4 — CID 110164227

IUPACN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O
InChIInChI=1S/C21H27ClN6O4/c1-14(29)23-17-11-21(32-13-20(17,2)31)7-9-27(10-8-21)18(30)12-28-25-19(24-26-28)15-3-5-16(22)6-4-15/h3-6,17,31H,7-13H2,1-2H3,(H,23,29)/t17-,20-/m0/s1
InChIKeyDPQKMERQVGOLHP-PXNSSMCTSA-N
MW462.94 g/mol
LogP1.03
Rot. Bonds4

About N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110164227) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110164227
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC NameN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O
InChIInChI=1S/C21H27ClN6O4/c1-14(29)23-17-11-21(32-13-20(17,2)31)7-9-27(10-8-21)18(30)12-28-25-19(24-26-28)15-3-5-16(22)6-4-15/h3-6,17,31H,7-13H2,1-2H3,(H,23,29)/t17-,20-/m0/s1
InChIKeyDPQKMERQVGOLHP-PXNSSMCTSA-N
XLogP1.03
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 110164303
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 110164252
4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-N-ethylpiperazine-1-carboxamide
CID 78819339
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 120818609
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 163313170
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 155987480
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
N-[(3R,4S)-9-(cyclopentanecarbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125000
1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 133117520
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78835628
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 78835314

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 110164227) is N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is DPQKMERQVGOLHP-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27ClN6O4/c1-14(29)23-17-11-21(32-13-20(17,2)31)7-9-27(10-8-21)18(30)12-28-25-19(24-26-28)15-3-5-16(22)6-4-15/h3-6,17,31H,7-13H2,1-2H3,(H,23,29)/t17-,20-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 462.94 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110164227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).