N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide

C20H23N3O2 — CID 97100560

IUPACN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
SMILESCCO[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2cncnc2)C12CCC2
InChIInChI=1S/C20H23N3O2/c1-2-25-18-10-17(20(18)8-5-9-20)23-19(24)16-7-4-3-6-15(16)14-11-21-13-22-12-14/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyOAKCOIJXNTUEFP-QZTJIDSGSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds5

About N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide

N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide (PubChem CID 97100560) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
PubChem CID97100560
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
SMILESCCO[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2cncnc2)C12CCC2
InChIInChI=1S/C20H23N3O2/c1-2-25-18-10-17(20(18)8-5-9-20)23-19(24)16-7-4-3-6-15(16)14-11-21-13-22-12-14/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyOAKCOIJXNTUEFP-QZTJIDSGSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 96565781
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99810928
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 97100545
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71929756
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
5-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685796
1-benzyl-N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]triazole-4-carboxamide
CID 97100576
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 97100530
N-(3-ethoxyspiro[3.3]heptan-1-yl)-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 75373414
N-(1-aminospiro[3.3]heptan-3-yl)-2-phenylbenzamide;hydrochloride
CID 154577828

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide (CID 97100560) is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide is CCO[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2cncnc2)C12CCC2.
What is the InChIKey of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide?
The InChIKey is OAKCOIJXNTUEFP-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-25-18-10-17(20(18)8-5-9-20)23-19(24)16-7-4-3-6-15(16)14-11-21-13-22-12-14/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide?
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide has a molecular weight of 337.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 97100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).