(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C19H26N2O3 — CID 99107062

IUPAC(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCOc1cccc(CCCNC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H26N2O3/c1-23-14-6-2-4-13(10-14)5-3-9-20-19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h2,4,6,10,15-18H,3,5,7-9,11-12H2,1H3,(H,20,22)/t15-,16+,17-,18-/m1/s1
InChIKeyAKQHIMBIKPXXNK-XMTFNYHQSA-N
MW330.43 g/mol
LogP2.45
Rot. Bonds5

About (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 99107062) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID99107062
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCOc1cccc(CCCNC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H26N2O3/c1-23-14-6-2-4-13(10-14)5-3-9-20-19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h2,4,6,10,15-18H,3,5,7-9,11-12H2,1H3,(H,20,22)/t15-,16+,17-,18-/m1/s1
InChIKeyAKQHIMBIKPXXNK-XMTFNYHQSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

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CID 113109361
4-[3-(3-methoxyphenyl)propyl]-N-propylpiperazine-1-carboxamide
CID 110358269
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
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N-[3-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 48568258
1-amino-N-[3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxamide
CID 119772031
(1S,5R)-6-[(dimethylamino)methyl]-N-[3-(3-methylphenyl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 122565526
(2S)-N-[3-(3-methoxyphenyl)propyl]-4-pyrimidin-2-ylmorpholine-2-carboxamide
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2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
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CID 113108807

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 99107062) is (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is COc1cccc(CCCNC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@H]3O2)c1.
What is the InChIKey of (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is AKQHIMBIKPXXNK-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-23-14-6-2-4-13(10-14)5-3-9-20-19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h2,4,6,10,15-18H,3,5,7-9,11-12H2,1H3,(H,20,22)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 99107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).