[6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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

C30H42N6O4 — CID 123644935

About [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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 123644935) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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: 123644935
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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(C1C=C(C2CC2)N=C(OCC2CCOCC2)C1)N1CCC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2CC1
• InChI: InChI=1S/C30H42N6O4/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/h14,19-24H,1-13,15-18H2,(H,32,33,34)
• InChIKey: VKAPJZPYPAVKPT-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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 123644935) is [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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(C1C=C(C2CC2)N=C(OCC2CCOCC2)C1)N1CCC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2CC1.

What is the InChIKey of [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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 VKAPJZPYPAVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/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/h14,19-24H,1-13,15-18H2,(H,32,33,34).

What are the key properties of [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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 550.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-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 123644935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).