N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide

C17H18N2O2 — CID 99957581

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-17(10-13-4-3-8-18-11-13)19-12-16-15-6-2-1-5-14(15)7-9-21-16/h1-6,8,11,16H,7,9-10,12H2,(H,19,20)/t16-/m1/s1
InChIKeyNSHLAEZHFPXXQU-MRXNPFEDSA-N
MW282.34 g/mol
LogP2.05
Rot. Bonds4

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide (PubChem CID 99957581) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
PubChem CID99957581
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-17(10-13-4-3-8-18-11-13)19-12-16-15-6-2-1-5-14(15)7-9-21-16/h1-6,8,11,16H,7,9-10,12H2,(H,19,20)/t16-/m1/s1
InChIKeyNSHLAEZHFPXXQU-MRXNPFEDSA-N
XLogP2.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 75370672
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 154806392
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 1087491
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-pyridin-3-ylacetamide
CID 103860604
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-pyridin-3-ylacetamide
CID 62690720
(3R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 1147532

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide (CID 99957581) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide is O=C(Cc1cccnc1)NC[C@H]1OCCc2ccccc21.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide?
The InChIKey is NSHLAEZHFPXXQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(10-13-4-3-8-18-11-13)19-12-16-15-6-2-1-5-14(15)7-9-21-16/h1-6,8,11,16H,7,9-10,12H2,(H,19,20)/t16-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide has a molecular weight of 282.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 99957581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).