(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C19H20N4O2 — CID 97318645

IUPAC(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ncccn2)c1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H20N4O2/c24-19(23-12-14-5-1-2-6-15(14)13-23)22-16-7-3-8-17(11-16)25-18-20-9-4-10-21-18/h1-4,7-11,14-15H,5-6,12-13H2,(H,22,24)/t14-,15+
InChIKeyCFYTVUMQYOZRNX-GASCZTMLSA-N
MW336.40 g/mol
LogP3.70
Rot. Bonds3

About (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 97318645) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID97318645
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ncccn2)c1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H20N4O2/c24-19(23-12-14-5-1-2-6-15(14)13-23)22-16-7-3-8-17(11-16)25-18-20-9-4-10-21-18/h1-4,7-11,14-15H,5-6,12-13H2,(H,22,24)/t14-,15+
InChIKeyCFYTVUMQYOZRNX-GASCZTMLSA-N
XLogP3.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-methyl-N-(3-pyrimidin-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 94096800
N-(3-methoxyphenyl)-3-pyridin-2-yloxyazetidine-1-carboxamide
CID 122247293
3-[(3-chloro-2-pyridinyl)oxy]-N-(3-methoxyphenyl)azetidine-1-carboxamide
CID 122248088
(3aR,6aR)-N-[3-(2-fluoroethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 97225832
4-chloro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
CID 39262452
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 72912891
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
N-(3-methoxyphenyl)-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121154881
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
N-(3-methoxyphenyl)-3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxamide
CID 146372978

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 97318645) is (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is O=C(Nc1cccc(Oc2ncccn2)c1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is CFYTVUMQYOZRNX-GASCZTMLSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-19(23-12-14-5-1-2-6-15(14)13-23)22-16-7-3-8-17(11-16)25-18-20-9-4-10-21-18/h1-4,7-11,14-15H,5-6,12-13H2,(H,22,24)/t14-,15+.
What are the key properties of (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(3-pyrimidin-2-yloxyphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 97318645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).