methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C31H35N3O3 — CID 118681570

IUPACmethyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n1)C2
InChIInChI=1S/C31H35N3O3/c1-20-6-4-7-26(29(20)37-18-23-11-10-22-12-14-32-15-13-25(22)21(23)2)27-8-5-9-28(33-27)34-17-24-16-31(24,19-34)30(35)36-3/h4-11,24,32H,12-19H2,1-3H3/t24-,31-/m0/s1
InChIKeyZQMSGOPSKWFJHZ-DLLPINGYSA-N
MW497.64 g/mol
LogP4.63
Rot. Bonds6

About methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681570) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681570
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Namemethyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n1)C2
InChIInChI=1S/C31H35N3O3/c1-20-6-4-7-26(29(20)37-18-23-11-10-22-12-14-32-15-13-25(22)21(23)2)27-8-5-9-28(33-27)34-17-24-16-31(24,19-34)30(35)36-3/h4-11,24,32H,12-19H2,1-3H3/t24-,31-/m0/s1
InChIKeyZQMSGOPSKWFJHZ-DLLPINGYSA-N
XLogP4.63
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681570) is methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n1)C2.
What is the InChIKey of methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is ZQMSGOPSKWFJHZ-DLLPINGYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-20-6-4-7-26(29(20)37-18-23-11-10-22-12-14-32-15-13-25(22)21(23)2)27-8-5-9-28(33-27)34-17-24-16-31(24,19-34)30(35)36-3/h4-11,24,32H,12-19H2,1-3H3/t24-,31-/m0/s1.
What are the key properties of methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).