(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid

C35H43N3O5 — CID 118681157

IUPAC(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1
InChIKeyWCXAMMQYWAGFHS-QCENPCRXSA-N
MW585.75 g/mol
LogP5.10
Rot. Bonds8

About (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid

(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681157) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
PubChem CID118681157
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1
InChIKeyWCXAMMQYWAGFHS-QCENPCRXSA-N
XLogP5.10
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (CID 118681157) is (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is WCXAMMQYWAGFHS-QCENPCRXSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1.
What are the key properties of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 585.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).