N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide

C20H28N4O3 — CID 172663902

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide
SMILESCOc1cnc(N2C[C@H]3C[C@H](OC)[C@@H](NC(=O)C4CC=CC4)C[C@H]3C2)nc1
InChIInChI=1S/C20H28N4O3/c1-26-16-9-21-20(22-10-16)24-11-14-7-17(18(27-2)8-15(14)12-24)23-19(25)13-5-3-4-6-13/h3-4,9-10,13-15,17-18H,5-8,11-12H2,1-2H3,(H,23,25)/t14-,15+,17-,18-/m0/s1
InChIKeyKIESFJGFLQQZMA-MVJTYMMSSA-N
MW372.47 g/mol
LogP1.80
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide

N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide (PubChem CID 172663902) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide
PubChem CID172663902
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide
SMILESCOc1cnc(N2C[C@H]3C[C@H](OC)[C@@H](NC(=O)C4CC=CC4)C[C@H]3C2)nc1
InChIInChI=1S/C20H28N4O3/c1-26-16-9-21-20(22-10-16)24-11-14-7-17(18(27-2)8-15(14)12-24)23-19(25)13-5-3-4-6-13/h3-4,9-10,13-15,17-18H,5-8,11-12H2,1-2H3,(H,23,25)/t14-,15+,17-,18-/m0/s1
InChIKeyKIESFJGFLQQZMA-MVJTYMMSSA-N
XLogP1.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide (CID 172663902) is N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide is COc1cnc(N2C[C@H]3C[C@H](OC)[C@@H](NC(=O)C4CC=CC4)C[C@H]3C2)nc1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide?
The InChIKey is KIESFJGFLQQZMA-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-26-16-9-21-20(22-10-16)24-11-14-7-17(18(27-2)8-15(14)12-24)23-19(25)13-5-3-4-6-13/h3-4,9-10,13-15,17-18H,5-8,11-12H2,1-2H3,(H,23,25)/t14-,15+,17-,18-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide?
N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 172663902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).