(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide

C18H28N6O2 — CID 125218705

IUPAC(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
SMILESCN(C)C(=O)N1CCC[C@@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C18H28N6O2/c1-21(2)15(25)18-7-5-10-23(17(26)22(3)4)11-14(18)12-24(13-18)16-19-8-6-9-20-16/h6,8-9,14H,5,7,10-13H2,1-4H3/t14-,18-/m1/s1
InChIKeyMEHWSQXLCMIZQN-RDTXWAMCSA-N
MW360.46 g/mol
LogP0.76
Rot. Bonds2

About (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide

(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide (PubChem CID 125218705) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide.

Molecular Properties

Compound Name(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
PubChem CID125218705
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
SMILESCN(C)C(=O)N1CCC[C@@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C18H28N6O2/c1-21(2)15(25)18-7-5-10-23(17(26)22(3)4)11-14(18)12-24(13-18)16-19-8-6-9-20-16/h6,8-9,14H,5,7,10-13H2,1-4H3/t14-,18-/m1/s1
InChIKeyMEHWSQXLCMIZQN-RDTXWAMCSA-N
XLogP0.76
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide with MolForge

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Related Compounds

(3aS,8aS)-5-(cyclohexanecarbonyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124805109
(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124824182
(3aS,8aR)-N,N-dimethyl-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378851
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125
(3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378843
(3aS,8aR)-5-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378848
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
(3aS,8aS)-5-ethylsulfonyl-N,N-dimethyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124809665
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
ethyl (3aS,8aS)-5-(furan-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826156
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The IUPAC name of (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide (CID 125218705) is (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide.
What is the SMILES notation for (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The canonical SMILES for (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide is CN(C)C(=O)N1CCC[C@@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@H]2C1.
What is the InChIKey of (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The InChIKey is MEHWSQXLCMIZQN-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-21(2)15(25)18-7-5-10-23(17(26)22(3)4)11-14(18)12-24(13-18)16-19-8-6-9-20-16/h6,8-9,14H,5,7,10-13H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide has a molecular weight of 360.46 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide is sourced from PubChem (CID 125218705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).