(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C19H32N4O2 — CID 95933779

IUPAC(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H32N4O2/c1-21(2)18(24)17-9-5-11-22(17)12-6-10-20-19(25)23-13-15-7-3-4-8-16(15)14-23/h3-4,15-17H,5-14H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1
InChIKeyMGTSORFTGXYPDN-IXDOHACOSA-N
MW348.49 g/mol
LogP1.54
Rot. Bonds5

About (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 95933779) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID95933779
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H32N4O2/c1-21(2)18(24)17-9-5-11-22(17)12-6-10-20-19(25)23-13-15-7-3-4-8-16(15)14-23/h3-4,15-17H,5-14H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1
InChIKeyMGTSORFTGXYPDN-IXDOHACOSA-N
XLogP1.54
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 95933779) is (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is MGTSORFTGXYPDN-IXDOHACOSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-21(2)18(24)17-9-5-11-22(17)12-6-10-20-19(25)23-13-15-7-3-4-8-16(15)14-23/h3-4,15-17H,5-14H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1.
What are the key properties of (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 95933779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).