(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

C33H43ClN4O5 — CID 69146702

About (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69146702) has the molecular formula C33H43ClN4O5 and a molecular weight of 611.18 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
• PubChem CID: 69146702
• Molecular Formula: C33H43ClN4O5
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.29
• IUPAC Name: (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
• SMILES: COc1cccc(C(=O)N2CC3CN(CCCN(C(=O)OC4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)c1C
• InChI: InChI=1S/C33H43ClN4O5/c1-22-9-10-27(17-30(22)34)38(33(41)43-28-11-15-36(16-12-28)24(3)39)14-6-13-35-18-25-20-37(21-26(25)19-35)32(40)29-7-5-8-31(42-4)23(29)2/h5,7-10,17,25-26,28H,6,11-16,18-21H2,1-4H3
• InChIKey: GGSHIMLMOOOUGH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?

The IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69146702) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

What is the SMILES notation for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?

The canonical SMILES for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is COc1cccc(C(=O)N2CC3CN(CCCN(C(=O)OC4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)c1C.

What is the InChIKey of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?

The InChIKey is GGSHIMLMOOOUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O5/c1-22-9-10-27(17-30(22)34)38(33(41)43-28-11-15-36(16-12-28)24(3)39)14-6-13-35-18-25-20-37(21-26(25)19-35)32(40)29-7-5-8-31(42-4)23(29)2/h5,7-10,17,25-26,28H,6,11-16,18-21H2,1-4H3.

What are the key properties of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 611.18 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69146702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).