2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate

C29H37N5O3 — CID 177173621

About 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate

2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate (PubChem CID 177173621) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate
• PubChem CID: 177173621
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCOc1ccc(-c2cc(N3C[C@H]4CN(C)CC[C@H]4C3)c3ccc(N(C)C)cc3n2)cc1
• InChI: InChI=1S/C29H37N5O3/c1-30-29(35)37-14-13-36-24-8-5-20(6-9-24)26-16-28(25-10-7-23(32(2)3)15-27(25)31-26)34-18-21-11-12-33(4)17-22(21)19-34/h5-10,15-16,21-22H,11-14,17-19H2,1-4H3,(H,30,35)/t21-,22+/m0/s1
• InChIKey: ZZDNXBZJYMNQIR-FCHUYYIVSA-N
• XLogP: 4.09
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate?

The IUPAC name of 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate (CID 177173621) is 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate?

The canonical SMILES for 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate is CNC(=O)OCCOc1ccc(-c2cc(N3C[C@H]4CN(C)CC[C@H]4C3)c3ccc(N(C)C)cc3n2)cc1.

What is the InChIKey of 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate?

The InChIKey is ZZDNXBZJYMNQIR-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-30-29(35)37-14-13-36-24-8-5-20(6-9-24)26-16-28(25-10-7-23(32(2)3)15-27(25)31-26)34-18-21-11-12-33(4)17-22(21)19-34/h5-10,15-16,21-22H,11-14,17-19H2,1-4H3,(H,30,35)/t21-,22+/m0/s1.

What are the key properties of 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate?

2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate has a molecular weight of 503.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate is sourced from PubChem (CID 177173621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).