methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate

C18H28N4O3 — CID 100640731

IUPACmethyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@@]12CCCC[C@@H]1CN(C(=O)N[C@H](C)c1cn(C)nc1C)C2
InChIInChI=1S/C18H28N4O3/c1-12(15-10-21(3)20-13(15)2)19-17(24)22-9-14-7-5-6-8-18(14,11-22)16(23)25-4/h10,12,14H,5-9,11H2,1-4H3,(H,19,24)/t12-,14-,18-/m1/s1
InChIKeyPMQIKNPWKBJVPC-RVZJWNSFSA-N
MW348.45 g/mol
LogP2.16
Rot. Bonds3

About methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate

methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate (PubChem CID 100640731) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
PubChem CID100640731
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@@]12CCCC[C@@H]1CN(C(=O)N[C@H](C)c1cn(C)nc1C)C2
InChIInChI=1S/C18H28N4O3/c1-12(15-10-21(3)20-13(15)2)19-17(24)22-9-14-7-5-6-8-18(14,11-22)16(23)25-4/h10,12,14H,5-9,11H2,1-4H3,(H,19,24)/t12-,14-,18-/m1/s1
InChIKeyPMQIKNPWKBJVPC-RVZJWNSFSA-N
XLogP2.16
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate (CID 100640731) is methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate is COC(=O)[C@@]12CCCC[C@@H]1CN(C(=O)N[C@H](C)c1cn(C)nc1C)C2.
What is the InChIKey of methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate?
The InChIKey is PMQIKNPWKBJVPC-RVZJWNSFSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(15-10-21(3)20-13(15)2)19-17(24)22-9-14-7-5-6-8-18(14,11-22)16(23)25-4/h10,12,14H,5-9,11H2,1-4H3,(H,19,24)/t12-,14-,18-/m1/s1.
What are the key properties of methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate?
methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate is sourced from PubChem (CID 100640731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).