[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate

C30H36F3N5O5 — CID 156501888

IUPAC[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate
SMILESCOCCN(C)c1cc([C@@H](C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](OC(=O)C(F)(F)F)C3)cn2c1
InChIInChI=1S/C30H36F3N5O5/c1-19(42-4)23-13-22(36(2)11-12-41-3)16-38-17-24(35-26(23)38)27(39)37-10-9-29(25(18-37)43-28(40)30(31,32)33)14-20-7-5-6-8-21(20)15-34-29/h5-8,13,16-17,19,25,34H,9-12,14-15,18H2,1-4H3/t19-,25-,29+/m1/s1
InChIKeyYTYPRMMYMULKDX-PQDREZMGSA-N
MW603.64 g/mol
LogP3.53
Rot. Bonds8

About [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate

[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate (PubChem CID 156501888) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate
PubChem CID156501888
Molecular FormulaC30H36F3N5O5
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Name[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate
SMILESCOCCN(C)c1cc([C@@H](C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](OC(=O)C(F)(F)F)C3)cn2c1
InChIInChI=1S/C30H36F3N5O5/c1-19(42-4)23-13-22(36(2)11-12-41-3)16-38-17-24(35-26(23)38)27(39)37-10-9-29(25(18-37)43-28(40)30(31,32)33)14-20-7-5-6-8-21(20)15-34-29/h5-8,13,16-17,19,25,34H,9-12,14-15,18H2,1-4H3/t19-,25-,29+/m1/s1
InChIKeyYTYPRMMYMULKDX-PQDREZMGSA-N
XLogP3.53
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate (CID 156501888) is [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate is COCCN(C)c1cc([C@@H](C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](OC(=O)C(F)(F)F)C3)cn2c1.
What is the InChIKey of [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate?
The InChIKey is YTYPRMMYMULKDX-PQDREZMGSA-N. The full InChI is InChI=1S/C30H36F3N5O5/c1-19(42-4)23-13-22(36(2)11-12-41-3)16-38-17-24(35-26(23)38)27(39)37-10-9-29(25(18-37)43-28(40)30(31,32)33)14-20-7-5-6-8-21(20)15-34-29/h5-8,13,16-17,19,25,34H,9-12,14-15,18H2,1-4H3/t19-,25-,29+/m1/s1.
What are the key properties of [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate?
[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate has a molecular weight of 603.64 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156501888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).