(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C19H22N2O3 — CID 97329073

IUPAC(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C([C@H]1OCCc2ccccc21)N(CCCO)Cc1ccncc1
InChIInChI=1S/C19H22N2O3/c22-12-3-11-21(14-15-6-9-20-10-7-15)19(23)18-17-5-2-1-4-16(17)8-13-24-18/h1-2,4-7,9-10,18,22H,3,8,11-14H2/t18-/m0/s1
InChIKeyUJAGLOHXWCVJIV-SFHVURJKSA-N
MW326.40 g/mol
LogP2.11
Rot. Bonds6

About (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 97329073) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID97329073
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C([C@H]1OCCc2ccccc21)N(CCCO)Cc1ccncc1
InChIInChI=1S/C19H22N2O3/c22-12-3-11-21(14-15-6-9-20-10-7-15)19(23)18-17-5-2-1-4-16(17)8-13-24-18/h1-2,4-7,9-10,18,22H,3,8,11-14H2/t18-/m0/s1
InChIKeyUJAGLOHXWCVJIV-SFHVURJKSA-N
XLogP2.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 97226906
1-(3-hydroxypropyl)-3-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-(pyridin-4-ylmethyl)urea
CID 97226968
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
CID 124684427
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 120884804
N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961
3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827746
(1R)-N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 124578245
3-(2-chlorophenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 71974542
N-ethyl-N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 106609122
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-benzyl-2-chloro-N-(3-hydroxypropyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448526
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 97329073) is (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C([C@H]1OCCc2ccccc21)N(CCCO)Cc1ccncc1.
What is the InChIKey of (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is UJAGLOHXWCVJIV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-12-3-11-21(14-15-6-9-20-10-7-15)19(23)18-17-5-2-1-4-16(17)8-13-24-18/h1-2,4-7,9-10,18,22H,3,8,11-14H2/t18-/m0/s1.
What are the key properties of (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 97329073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).