(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

C23H28N6O2 — CID 97378895

IUPAC(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESO=C(c1cccnc1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C23H28N6O2/c30-20(18-4-1-8-24-13-18)28-11-2-7-23(21(31)27-12-17-5-6-17)16-29(15-19(23)14-28)22-25-9-3-10-26-22/h1,3-4,8-10,13,17,19H,2,5-7,11-12,14-16H2,(H,27,31)/t19-,23-/m0/s1
InChIKeyAXAFZFUYWDTNEV-CVDCTZTESA-N
MW420.52 g/mol
LogP1.76
Rot. Bonds5

About (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97378895) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97378895
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESO=C(c1cccnc1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C23H28N6O2/c30-20(18-4-1-8-24-13-18)28-11-2-7-23(21(31)27-12-17-5-6-17)16-29(15-19(23)14-28)22-25-9-3-10-26-22/h1,3-4,8-10,13,17,19H,2,5-7,11-12,14-16H2,(H,27,31)/t19-,23-/m0/s1
InChIKeyAXAFZFUYWDTNEV-CVDCTZTESA-N
XLogP1.76
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide with MolForge

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Related Compounds

(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
(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-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 171672787
(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378900
(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171685932
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124822328
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
N'-cycloheptyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520980
(3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97403997
(3aS,8aS)-N-(cyclopropylmethyl)-5-(1H-pyrazol-4-ylmethyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;formic acid
CID 171673112
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 90521312
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97378895) is (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.
What is the SMILES notation for (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is O=C(c1cccnc1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is AXAFZFUYWDTNEV-CVDCTZTESA-N. The full InChI is InChI=1S/C23H28N6O2/c30-20(18-4-1-8-24-13-18)28-11-2-7-23(21(31)27-12-17-5-6-17)16-29(15-19(23)14-28)22-25-9-3-10-26-22/h1,3-4,8-10,13,17,19H,2,5-7,11-12,14-16H2,(H,27,31)/t19-,23-/m0/s1.
What are the key properties of (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 97378895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).