(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C19H24N2O3 — CID 129425010

IUPAC(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H24N2O3/c20-19(23)17-12-5-6-13(9-12)18(17)21-16(22)10-15-14-4-2-1-3-11(14)7-8-24-15/h1-4,12-13,15,17-18H,5-10H2,(H2,20,23)(H,21,22)/t12-,13-,15+,17+,18-/m0/s1
InChIKeyZYTGKKUEZCWQQL-AXRYGOTBSA-N
MW328.41 g/mol
LogP1.71
Rot. Bonds4

About (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129425010) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129425010
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H24N2O3/c20-19(23)17-12-5-6-13(9-12)18(17)21-16(22)10-15-14-4-2-1-3-11(14)7-8-24-15/h1-4,12-13,15,17-18H,5-10H2,(H2,20,23)(H,21,22)/t12-,13-,15+,17+,18-/m0/s1
InChIKeyZYTGKKUEZCWQQL-AXRYGOTBSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

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2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 129425010) is (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)C[C@H]1OCCc2ccccc21.
What is the InChIKey of (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZYTGKKUEZCWQQL-AXRYGOTBSA-N. The full InChI is InChI=1S/C19H24N2O3/c20-19(23)17-12-5-6-13(9-12)18(17)21-16(22)10-15-14-4-2-1-3-11(14)7-8-24-15/h1-4,12-13,15,17-18H,5-10H2,(H2,20,23)(H,21,22)/t12-,13-,15+,17+,18-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).