[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

C30H40N6O4 — CID 123215207

About [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (PubChem CID 123215207) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

Molecular Properties

• Compound Name: [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
• PubChem CID: 123215207
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
• SMILES: O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CCC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2CC1
• InChI: InChI=1S/C30H40N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h14-15,19-23H,1-13,16-18H2,(H,32,33,34)
• InChIKey: RQZOUUKHWSODHZ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The IUPAC name of [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (CID 123215207) is [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

What is the SMILES notation for [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The canonical SMILES for [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CCC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2CC1.

What is the InChIKey of [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The InChIKey is RQZOUUKHWSODHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h14-15,19-23H,1-13,16-18H2,(H,32,33,34).

What are the key properties of [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone has a molecular weight of 548.69 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 123215207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).