(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide

C25H25NO3 — CID 1087491

IUPAC(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
SMILESO=C(C[C@@H](c1ccccc1)c1ccc(O)cc1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C25H25NO3/c27-21-12-10-20(11-13-21)23(18-6-2-1-3-7-18)16-25(28)26-17-24-22-9-5-4-8-19(22)14-15-29-24/h1-13,23-24,27H,14-17H2,(H,26,28)/t23-,24+/m0/s1
InChIKeyHQCLGXUJYCTEKD-BJKOFHAPSA-N
MW387.48 g/mol
LogP4.34
Rot. Bonds6

About (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide

(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide (PubChem CID 1087491) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
PubChem CID1087491
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
SMILESO=C(C[C@@H](c1ccccc1)c1ccc(O)cc1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C25H25NO3/c27-21-12-10-20(11-13-21)23(18-6-2-1-3-7-18)16-25(28)26-17-24-22-9-5-4-8-19(22)14-15-29-24/h1-13,23-24,27H,14-17H2,(H,26,28)/t23-,24+/m0/s1
InChIKeyHQCLGXUJYCTEKD-BJKOFHAPSA-N
XLogP4.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide with MolForge

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Related Compounds

(3R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 1147532
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
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-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 154806392
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
CID 3220568

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide?
The IUPAC name of (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide (CID 1087491) is (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide?
The canonical SMILES for (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide is O=C(C[C@@H](c1ccccc1)c1ccc(O)cc1)NC[C@H]1OCCc2ccccc21.
What is the InChIKey of (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide?
The InChIKey is HQCLGXUJYCTEKD-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H25NO3/c27-21-12-10-20(11-13-21)23(18-6-2-1-3-7-18)16-25(28)26-17-24-22-9-5-4-8-19(22)14-15-29-24/h1-13,23-24,27H,14-17H2,(H,26,28)/t23-,24+/m0/s1.
What are the key properties of (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide?
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide has a molecular weight of 387.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 1087491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).