(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone

C19H27N7O — CID 98760333

IUPAC(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESCN1CCN(C)C2(CCN(C(=O)[C@H](c3ccccc3)n3cnnn3)CC2)C1
InChIInChI=1S/C19H27N7O/c1-23-12-13-24(2)19(14-23)8-10-25(11-9-19)18(27)17(26-15-20-21-22-26)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyUUJYCLMLCJSFCP-KRWDZBQOSA-N
MW369.47 g/mol
LogP0.50
Rot. Bonds3

About (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone

(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone (PubChem CID 98760333) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
PubChem CID98760333
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESCN1CCN(C)C2(CCN(C(=O)[C@H](c3ccccc3)n3cnnn3)CC2)C1
InChIInChI=1S/C19H27N7O/c1-23-12-13-24(2)19(14-23)8-10-25(11-9-19)18(27)17(26-15-20-21-22-26)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyUUJYCLMLCJSFCP-KRWDZBQOSA-N
XLogP0.50
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 97265525
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CID 132992813
(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 52996944
1-(3-morpholin-4-ylazetidin-1-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 91777788
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 91785653
(2S)-2-phenyl-1-[(2S)-2-phenylmorpholin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 96558413
2-phenyl-N-propan-2-yl-2-(tetrazol-1-yl)acetamide
CID 74661726
11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152521
1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-pyrrol-1-ylpentan-1-one
CID 56748789
(2S)-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 125444082
(2R)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
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(2R)-N-[(4R)-2,2-dimethyloxan-4-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The IUPAC name of (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone (CID 98760333) is (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone is CN1CCN(C)C2(CCN(C(=O)[C@H](c3ccccc3)n3cnnn3)CC2)C1.
What is the InChIKey of (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
The InChIKey is UUJYCLMLCJSFCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N7O/c1-23-12-13-24(2)19(14-23)8-10-25(11-9-19)18(27)17(26-15-20-21-22-26)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone?
(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 98760333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).