(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C36H45N3O5 — CID 118681123

IUPAC(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C36H45N3O5/c1-24-6-4-7-30(32-8-5-9-34(37-32)39-17-12-31(36(40)41)33(22-39)42-3)35(24)44-23-26-20-25(2)29-11-16-38(15-10-27(29)21-26)28-13-18-43-19-14-28/h4-9,20-21,28,31,33H,10-19,22-23H2,1-3H3,(H,40,41)/t31-,33+/m0/s1
InChIKeyDHZFZTHAGMMWBP-CQTOTRCISA-N
MW599.77 g/mol
LogP5.45
Rot. Bonds8

About (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118681123) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118681123
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Name(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C36H45N3O5/c1-24-6-4-7-30(32-8-5-9-34(37-32)39-17-12-31(36(40)41)33(22-39)42-3)35(24)44-23-26-20-25(2)29-11-16-38(15-10-27(29)21-26)28-13-18-43-19-14-28/h4-9,20-21,28,31,33H,10-19,22-23H2,1-3H3,(H,40,41)/t31-,33+/m0/s1
InChIKeyDHZFZTHAGMMWBP-CQTOTRCISA-N
XLogP5.45
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118681123) is (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is DHZFZTHAGMMWBP-CQTOTRCISA-N. The full InChI is InChI=1S/C36H45N3O5/c1-24-6-4-7-30(32-8-5-9-34(37-32)39-17-12-31(36(40)41)33(22-39)42-3)35(24)44-23-26-20-25(2)29-11-16-38(15-10-27(29)21-26)28-13-18-43-19-14-28/h4-9,20-21,28,31,33H,10-19,22-23H2,1-3H3,(H,40,41)/t31-,33+/m0/s1.
What are the key properties of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 599.77 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).