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

C22H29ClN6O4 — CID 110164252

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]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O
InChIInChI=1S/C22H29ClN6O4/c1-15(30)27(3)18-12-22(33-14-21(18,2)32)8-10-28(11-9-22)19(31)13-29-25-20(24-26-29)16-4-6-17(23)7-5-16/h4-7,18,32H,8-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyHKEXKUSENQQSAO-RXVVDRJESA-N
MW476.97 g/mol
LogP1.37
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]-N-methylacetamide

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 (PubChem CID 110164252) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 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]-N-methylacetamide.

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]-N-methylacetamide
PubChem CID110164252
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
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]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O
InChIInChI=1S/C22H29ClN6O4/c1-15(30)27(3)18-12-22(33-14-21(18,2)32)8-10-28(11-9-22)19(31)13-29-25-20(24-26-29)16-4-6-17(23)7-5-16/h4-7,18,32H,8-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyHKEXKUSENQQSAO-RXVVDRJESA-N
XLogP1.37
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 51.37
H-Bond Donors ≤ 51
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]acetamide
CID 110164227
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
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
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
4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-N-ethylpiperazine-1-carboxamide
CID 78819339
N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 110164251
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 78835314
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 46979749
1-(4-methylpiperidin-1-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 860141

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]-N-methylacetamide?
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]-N-methylacetamide (CID 110164252) 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]-N-methylacetamide.
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]-N-methylacetamide?
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]-N-methylacetamide is CC(=O)N(C)[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]-N-methylacetamide?
The InChIKey is HKEXKUSENQQSAO-RXVVDRJESA-N. The full InChI is InChI=1S/C22H29ClN6O4/c1-15(30)27(3)18-12-22(33-14-21(18,2)32)8-10-28(11-9-22)19(31)13-29-25-20(24-26-29)16-4-6-17(23)7-5-16/h4-7,18,32H,8-14H2,1-3H3/t18-,21-/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]-N-methylacetamide?
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 has a molecular weight of 476.97 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 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]-N-methylacetamide is sourced from PubChem (CID 110164252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).