1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one

C12H21N5O2 — CID 131891492

IUPAC1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one
SMILESCC1(C)CC(O)CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C12H21N5O2/c1-12(2)7-10(18)3-5-16(8-12)11(19)4-6-17-9-13-14-15-17/h9-10,18H,3-8H2,1-2H3
InChIKeyLTTYSLKJTVUVCS-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.07
Rot. Bonds3

About 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one

1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one (PubChem CID 131891492) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one
PubChem CID131891492
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one
SMILESCC1(C)CC(O)CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C12H21N5O2/c1-12(2)7-10(18)3-5-16(8-12)11(19)4-6-17-9-13-14-15-17/h9-10,18H,3-8H2,1-2H3
InChIKeyLTTYSLKJTVUVCS-UHFFFAOYSA-N
XLogP0.07
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[3-(tetrazol-1-yl)propanoyl]piperidine-3-carbonitrile
CID 131924559
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 133118804
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 72915836
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70711037
N-[4-(tetrazol-1-yl)phenyl]-1-[3-(tetrazol-1-yl)propanoyl]piperidine-4-carboxamide
CID 72919387
(4R)-2-methyl-4-phenyl-9-[3-(tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97206608
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 58078712
1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 56878865
1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 125144727
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325656
1-[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325654

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one (CID 131891492) is 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one is CC1(C)CC(O)CCN(C(=O)CCn2cnnn2)C1.
What is the InChIKey of 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is LTTYSLKJTVUVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2)7-10(18)3-5-16(8-12)11(19)4-6-17-9-13-14-15-17/h9-10,18H,3-8H2,1-2H3.
What are the key properties of 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one?
1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 267.33 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 131891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).