(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C17H26N4O3 — CID 98777290

IUPAC(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1
InChIInChI=1S/C17H26N4O3/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyFMHFQWHZMSMKTJ-GUYCJALGSA-N
MW334.42 g/mol
LogP1.50
Rot. Bonds4

About (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 98777290) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID98777290
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1
InChIInChI=1S/C17H26N4O3/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyFMHFQWHZMSMKTJ-GUYCJALGSA-N
XLogP1.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 98777290) is (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is COc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1.
What is the InChIKey of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is FMHFQWHZMSMKTJ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23)/t13-,17-/m0/s1.
What are the key properties of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 98777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).