(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide

C28H38N2O4 — CID 11619680

IUPAC(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1
InChIInChI=1S/C28H38N2O4/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33)/t19-,25+,26-,28+/m0/s1
InChIKeyVUCUGZSKBWVGSF-XIFUISQJSA-N
MW466.62 g/mol
LogP3.98
Rot. Bonds6

About (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide

(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide (PubChem CID 11619680) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide
PubChem CID11619680
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1
InChIInChI=1S/C28H38N2O4/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33)/t19-,25+,26-,28+/m0/s1
InChIKeyVUCUGZSKBWVGSF-XIFUISQJSA-N
XLogP3.98
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The IUPAC name of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide (CID 11619680) is (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1.
What is the InChIKey of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The InChIKey is VUCUGZSKBWVGSF-XIFUISQJSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-34-26)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33)/t19-,25+,26-,28+/m0/s1.
What are the key properties of (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide?
(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide has a molecular weight of 466.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide is sourced from PubChem (CID 11619680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).