N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C50H70ClN8O6+ — CID 171082828

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082828) has the molecular formula C50H70ClN8O6+ and a molecular weight of 914.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171082828
• Molecular Formula: C50H70ClN8O6+
• Molecular Weight: 914.61 g/mol
• Exact Mass: 913.51
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CN1C=C(c2cc(C(C)(C)O)ccc2OC2CCC(CCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)C2CC=[N+](C)C2C1=O
• InChI: InChI=1S/C50H69ClN8O6/c1-48(2)45(49(3,4)46(48)64-35-12-10-31(25-52)39(51)24-35)56-43(60)32-27-54-47(55-28-32)59-20-15-34(16-21-59)63-22-18-30-9-14-41(53-26-30)65-40-13-11-33(50(5,6)62)23-37(40)38-29-58(8)44(61)42-36(38)17-19-57(42)7/h10-13,19,23-24,29-30,32,34,36,41-42,45-47,53-55,62H,9,14-18,20-22,26-28H2,1-8H3/p+1
• InChIKey: FXSAAMVLRVXJBB-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 163.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082828) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(C(C)(C)O)ccc2OC2CCC(CCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)C2CC=[N+](C)C2C1=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is FXSAAMVLRVXJBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69ClN8O6/c1-48(2)45(49(3,4)46(48)64-35-12-10-31(25-52)39(51)24-35)56-43(60)32-27-54-47(55-28-32)59-20-15-34(16-21-59)63-22-18-30-9-14-41(53-26-30)65-40-13-11-33(50(5,6)62)23-37(40)38-29-58(8)44(61)42-36(38)17-19-57(42)7/h10-13,19,23-24,29-30,32,34,36,41-42,45-47,53-55,62H,9,14-18,20-22,26-28H2,1-8H3/p+1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 914.61 g/mol, XLogP of 5.02, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[2-(1,6-dimethyl-7-oxo-3a,7a-dihydro-3H-pyrrolo[2,3-c]pyridin-1-ium-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]piperidin-3-yl]ethoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).