2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide

C16H21N5O2 — CID 99814771

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide
SMILESCCC[C@@H](NC(=O)C[C@@H]1OCCc2ccccc21)c1nn[nH]n1
InChIInChI=1S/C16H21N5O2/c1-2-5-13(16-18-20-21-19-16)17-15(22)10-14-12-7-4-3-6-11(12)8-9-23-14/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,22)(H,18,19,20,21)/t13-,14+/m1/s1
InChIKeyRGPPKROOYARCPC-KGLIPLIRSA-N
MW315.38 g/mol
LogP1.86
Rot. Bonds6

About 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide (PubChem CID 99814771) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide
PubChem CID99814771
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide
SMILESCCC[C@@H](NC(=O)C[C@@H]1OCCc2ccccc21)c1nn[nH]n1
InChIInChI=1S/C16H21N5O2/c1-2-5-13(16-18-20-21-19-16)17-15(22)10-14-12-7-4-3-6-11(12)8-9-23-14/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,22)(H,18,19,20,21)/t13-,14+/m1/s1
InChIKeyRGPPKROOYARCPC-KGLIPLIRSA-N
XLogP1.86
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
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2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
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CID 99234418
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CID 119940232
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99167409
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
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2-(2-methoxyethylamino)-N-[1-(2H-tetrazol-5-yl)butyl]acetamide
CID 119813161
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide (CID 99814771) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide is CCC[C@@H](NC(=O)C[C@@H]1OCCc2ccccc21)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The InChIKey is RGPPKROOYARCPC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-2-5-13(16-18-20-21-19-16)17-15(22)10-14-12-7-4-3-6-11(12)8-9-23-14/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,22)(H,18,19,20,21)/t13-,14+/m1/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide has a molecular weight of 315.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide is sourced from PubChem (CID 99814771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).